ETHYL 2-(6-(1,3-DIOXO-4,5,6,7-TETRAHYDRO-1H-ISOINDOL-2(3H)-YL)-7-FLUORO-2-METHYL-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)BUTANOATE

/static/temp/default.svg Search structure
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ARBWOBJTYPGUSS-UHFFFAOYSA-N
Smiles CCOC(=O)C(CC)N1C(=O)C(C)Oc2cc(F)c(cc12)N3C(=O)C4=C(CCCC4)C3=O
InChI
InChI=1S/C23H25FN2O6/c1-4-16(23(30)31-5-2)25-18-11-17(15(24)10-19(18)32-12(3)20(25)27)26-21(28)13-8-6-7-9-14(13)22(26)29/h10-12,16H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25FN2O6
Molecular Weight 444.45
AlogP 3.57
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 93.22
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Arachis hypogaea (peanut) assessed as growth inhibition at 37.5 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Arachis hypogaea None
Phytotoxicity against Brassica rapa subsp. oleifera assessed as growth inhibition at 7.5 to 60 g.a.i/ha post-emergent application measured after 15 days by greenhouse crop selectivity assay Brassica rapa subsp. oleifera None
Phytotoxicity against Zea mays (maize) assessed as growth inhibition at 7.5 to 60 g.a.i/ha post-emergent application measured after 15 days by greenhouse crop selectivity assay Zea mays None
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition at 7.5 to 60 g.a.i/ha post-emergent application measured after 15 days by greenhouse crop selectivity assay Oryza sativa None
Phytotoxicity against Triticum aestivum (wheat) assessed as growth inhibition at 7.5 to 60 g.a.i/ha post-emergent application measured after 15 days by greenhouse crop selectivity assay Triticum aestivum None
Phytotoxicity against Glycine max (soybean) assessed as growth inhibition at 7.5 to 60 g.a.i/ha post-emergent application measured after 15 days by greenhouse crop selectivity assay Glycine max None
Phytotoxicity against Gossypium (cotton) assessed as growth inhibition at 7.5 to 60 g.a.i/ha post-emergent application measured after 15 days by greenhouse crop selectivity assay Gossypium None
Phytotoxicity against Arachis hypogaea (peanut) assessed as growth inhibition at 7.5 to 60 g.a.i/ha post-emergent application measured after 15 days by greenhouse crop selectivity assay Arachis hypogaea None
Phytotoxicity against Brassica rapa subsp. oleifera assessed as growth inhibition at 300 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Brassica rapa subsp. oleifera 10.0 %
Phytotoxicity against Brassica rapa subsp. oleifera assessed as growth inhibition at 75 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Brassica rapa subsp. oleifera 10.0 %
Phytotoxicity against Brassica rapa subsp. oleifera assessed as growth inhibition at 150 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Brassica rapa subsp. oleifera 10.0 %
Phytotoxicity against Brassica rapa subsp. oleifera assessed as growth inhibition at 37.5 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Brassica rapa subsp. oleifera 10.0 %
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition at 300 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Oryza sativa 10.0 %
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition at 75 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Oryza sativa None
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition at 150 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Oryza sativa 10.0 %
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition at 37.5 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Oryza sativa None
Phytotoxicity against Zea mays (maize) assessed as growth inhibition at 150 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Zea mays None
Phytotoxicity against Zea mays (maize) assessed as growth inhibition at 300 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Zea mays None
Phytotoxicity against Zea mays (maize) assessed as growth inhibition at 75 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Zea mays None
Phytotoxicity against Zea mays (maize) assessed as growth inhibition at 37.5 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Zea mays None
Phytotoxicity against Triticum aestivum (wheat) assessed as growth inhibition at 150 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Triticum aestivum None
Phytotoxicity against Triticum aestivum (wheat) assessed as growth inhibition at 300 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Triticum aestivum 10.0 %
Phytotoxicity against Triticum aestivum (wheat) assessed as growth inhibition at 75 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Triticum aestivum None
Phytotoxicity against Gossypium (cotton) assessed as growth inhibition at 300 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Gossypium None
Phytotoxicity against Triticum aestivum (wheat) assessed as growth inhibition at 37.5 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Triticum aestivum None
Phytotoxicity against Gossypium (cotton) assessed as growth inhibition at 150 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Gossypium None
Phytotoxicity against Gossypium (cotton) assessed as growth inhibition at 75 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Gossypium None
Phytotoxicity against Glycine max (soybean) assessed as growth inhibition at 300 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Glycine max None
Phytotoxicity against Gossypium (cotton) assessed as growth inhibition at 37.5 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Gossypium None
Phytotoxicity against Glycine max (soybean) assessed as growth inhibition at 150 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Glycine max None
Phytotoxicity against Glycine max (soybean) assessed as growth inhibition at 37.5 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Glycine max None
Phytotoxicity against Glycine max (soybean) assessed as growth inhibition at 75 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Glycine max None
Phytotoxicity against Arachis hypogaea (peanut) assessed as growth inhibition at 300 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Arachis hypogaea None
Phytotoxicity against Arachis hypogaea (peanut) assessed as growth inhibition at 150 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Arachis hypogaea None
Phytotoxicity against Arachis hypogaea (peanut) assessed as growth inhibition at 75 g.a.i/ha pre-emergent application measured after 15 days by greenhouse crop selectivity assay Arachis hypogaea None
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 37.5 g.a.i./ha applied at one-leaf stage measured after 15 days Setaria viridis 70.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 37.5 g.a.i./ha applied at one-leaf stage measured after 15 days Echinochloa crus-galli 50.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 37.5 g.a.i./ha applied at one-leaf stage measured after 15 days Digitaria sanguinalis 70.0 %
Post-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 37.5 g.a.i./ha applied at two-leaf stage measured after 15 days Amaranthus spinosus 100.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 37.5 g.a.i./ha applied at two-leaf stage measured after 15 days Chenopodium album 100.0 %
Pre-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 37.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Setaria viridis 0.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 37.5 g.a.i./ha applied at two-leaf stage measured after 15 days Abutilon theophrasti 100.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 37.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Echinochloa crus-galli 0.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 37.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Digitaria sanguinalis 0.0 %
Pre-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 37.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Amaranthus spinosus 100.0 %
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 37.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Chenopodium album 100.0 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 37.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Abutilon theophrasti 70.0 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 15 g.a.i./ha applied at one-leaf stage measured after 15 days Setaria viridis 30.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 15 g.a.i./ha applied at one-leaf stage measured after 15 days Echinochloa crus-galli 0.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis(hairy crabgrass) assessed as growth inhibition at 15 g.a.i./ha applied at one-leaf stage measured after 15 days Digitaria sanguinalis 50.0 %
Post-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 15 g.a.i./ha applied at two-leaf stage measured after 15 days Amaranthus spinosus 100.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 15 g.a.i./ha applied at two-leaf stage measured after 15 days Chenopodium album 100.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 15 g.a.i./ha applied at two-leaf stage measured after 15 days Abutilon theophrasti 100.0 %
Pre-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 15 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Setaria viridis 0.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 15 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Echinochloa crus-galli 0.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 15 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Digitaria sanguinalis 0.0 %
Pre-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 15 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Amaranthus spinosus 100.0 %
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 15 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Chenopodium album 100.0 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 15 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Abutilon theophrasti 40.0 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 7.5 g.a.i./ha applied at one-leaf stage measured after 15 days Setaria viridis 20.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 7.5 g.a.i./ha applied at one-leaf stage measured after 15 days Echinochloa crus-galli 0.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 7.5 g.a.i./ha applied at one-leaf stage measured after 15 days Digitaria sanguinalis 40.0 %
Post-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 7.5 g.a.i./ha applied at two-leaf stage measured after 15 days Amaranthus spinosus 100.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 7.5 g.a.i./ha applied at two-leaf stage measured after 15 days Chenopodium album 100.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 7.5 g.a.i./ha applied at two-leaf stage measured after 15 days Abutilon theophrasti 100.0 %
Pre-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 7.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Setaria viridis 0.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 7.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Echinochloa crus-galli 0.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 7.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Digitaria sanguinalis 0.0 %
Pre-emergence herbicidal activity against Amaranthus spinosus assessed as growth inhibition at 7.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Amaranthus spinosus 100.0 %
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 7.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Chenopodium album 100.0 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 7.5 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Abutilon theophrasti 0.0 %
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 75 g.a.i./ha applied at one-leaf stage measured after 15 days Setaria viridis 80.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 75 g.a.i./ha applied at one-leaf stage measured after 15 days Echinochloa crus-galli 80.0 %
Post-emergence herbicidal activity against Amaranthus ascendens assessed as growth inhibition at 75 g.a.i./ha applied at two-leaf stage measured after 15 days Amaranthus 80.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 75 g.a.i./ha applied at one-leaf stage measured after 15 days Digitaria sanguinalis 80.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 75 g.a.i./ha applied at two-leaf stage measured after 15 days Chenopodium album 80.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 75 g.a.i./ha applied at two-leaf stage measured after 15 days Abutilon theophrasti 80.0 %
Pre-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Setaria viridis 80.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Echinochloa crus-galli 80.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Digitaria sanguinalis 80.0 %
Pre-emergence herbicidal activity against Amaranthus ascendens assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Amaranthus 80.0 %
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Chenopodium album 80.0 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days Abutilon theophrasti 80.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2230067
PubChem 44478638
CONTENTS