4,6-DIMETHOXY-2-(2'-FLUOROBENZYLIDENE)-BENZOFURAN-3(2H)-ONE

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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 XAVNUURLPWOOOQ-CHHVJCJISA-N
Smiles COc1cc(OC)c2C(=O)\C(=C\c3ccccc3F)\Oc2c1
InChI
InChI=1S/C17H13FO4/c1-20-11-8-13(21-2)16-14(9-11)22-15(17(16)19)7-10-5-3-4-6-12(10)18/h3-9H,1-2H3/b15-7-

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13FO4
Molecular Weight 300.28
AlogP 3.31
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 44.76
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) seedlings assessed as inhibition of plant fresh weight growth at 1500 g/ha applied through spraying under greenhouse conditions Digitaria sanguinalis 0.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of plant fresh weight growth at 1500 g/ha applied to soil through spraying under greenhouse conditions Digitaria sanguinalis 0.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) seedlings assessed as inhibition of plant fresh weight growth at 1500 g/ha applied through spraying under greenhouse conditions Echinochloa crus-galli 6.5 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant fresh weight growth at 1500 g/ha applied to soil through spraying under greenhouse conditions Echinochloa crus-galli 15.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus seedlings assessed as inhibition of plant fresh weight growth at 1500 g/ha applied through spraying under greenhouse conditions Amaranthus retroflexus 40.1 %
Pre-emergence herbicidal activity against Amaranthus retroflexusassessed as inhibition of plant fresh weight growth at 1500 g/ha applied to soil through spraying under greenhouse conditions Amaranthus retroflexus 10.0 %
Post-emergence herbicidal activity against Brassica rapa subsp. oleifera seedlings assessed as inhibition of plant fresh weight growth at 1500 g/ha applied through spraying under greenhouse conditions Brassica rapa subsp. oleifera 0.0 %
Herbicidal activity against Paraixeris denticulata assessed as germination rate at 1000 ug/ml measured on fourth day post dose (Rvb = 100%) Paraixeris denticulata 100.0 %
Pre-emergence herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of plant fresh weight growth at 1500 g/ha applied to soil through spraying under greenhouse conditions Brassica rapa subsp. oleifera 0.0 %
Herbicidal activity against Paraixeris denticulata assessed as germination rate at 1000 ug/ml measured on third day post dose (Rvb = 97.4 +/- 0.6%) Paraixeris denticulata 76.7 %
Herbicidal activity against Paraixeris denticulata assessed as germination rate at 1000 ug/ml measured on second day post dose (Rvb = 76.7 +/- 0.3%) Paraixeris denticulata 58.9 %
Herbicidal activity against Paraixeris denticulata assessed as germination rate at 1000 ug/ml measured on first day post dose (Rvb = 30.8 +/- 1.2%) Paraixeris denticulata 17.8 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as germination rate at 1000 ug/ml measured on third day post dose (Rvb = 100%) Digitaria sanguinalis None
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as germination rate at 1000 ug/ml measured on second day post dose (Rvb = 100%) Digitaria sanguinalis None
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as germination rate at 1000 ug/ml measured on first day post dose (Rvb = 0%) Digitaria sanguinalis None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) plants assessed as germination rate at 1000 ug/ml measured on second day post dose (Rvb = 100%) Echinochloa crus-galli 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) plants assessed as germination rate at 1000 ug/ml measured on first day post dose (Rvb = 49.1 +/- 1.6%) Echinochloa crus-galli 11.4 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) plants assessed as inhibition of seedling growth at 1000 ug/ml after 65 hr by barnyard cup test Echinochloa crus-galli 45.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) plants assessed as inhibition of seedling growth at 100 ug/ml after 65 hr by barnyard cup test Echinochloa crus-galli 15.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 1000 ug/ml after 65 hr by rape cup test Brassica rapa subsp. oleifera 86.8 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 100 ug/ml after 65 hr by rape cup test Brassica rapa subsp. oleifera 74.7 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 10 ug/ml after 65 hr by rape cup test Brassica rapa subsp. oleifera None

Cross References

Resources Reference
ChEMBL CHEMBL1170962
PubChem 46838679
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