3-((2,4-DIMETHOXYPHENYL)(HYDROXY)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE

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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 RXZPQYSGIQNNSF-PFONDFGASA-N
Smiles COc1ccc(\C(=C\2/C(=O)CN(C(C)C)C2=O)\O)c(OC)c1
InChI
InChI=1S/C16H19NO5/c1-9(2)17-8-12(18)14(16(17)20)15(19)11-6-5-10(21-3)7-13(11)22-4/h5-7,9,19H,8H2,1-4H3/b15-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19NO5
Molecular Weight 305.33
AlogP 1.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 76.07
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of plant growth at 187.5 g/ha applied as pre-emergence treatment Digitaria sanguinalis 84.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of plant growth at 93.75 g/ha applied as pre-emergence treatment Digitaria sanguinalis 20.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of plant growth at 375 g/ha applied as pre-emergence treatment Digitaria sanguinalis 95.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of plant growth at 750 g/ha applied as pre-emergence treatment Digitaria sanguinalis 95.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant growth at 93.75 g/ha applied as pre-emergence treatment Echinochloa crus-galli 10.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant growth at 187.5 g/ha applied as pre-emergence treatment Echinochloa crus-galli 56.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant growth at 750 g/ha applied as pre-emergence treatment Echinochloa crus-galli 99.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant growth at 375 g/ha applied as pre-emergence treatment Echinochloa crus-galli 94.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant growth at 10 ug/mL by cup test Echinochloa crus-galli 78.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition in green house at 93.75 g/ha pre-emergence treatment measured after 15 days Digitaria sanguinalis 0.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition in green house at 187.5 g/ha pre-emergence treatment measured after 15 days Digitaria sanguinalis 68.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition in green house at 375 g/ha pre-emergence treatment measured after 15 days Digitaria sanguinalis 77.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition in green house at 750 g/ha pre-emergence treatment measured after 15 days Digitaria sanguinalis 93.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition in green house at 93.75 g/ha pre-emergence treatment measured after 15 days Echinochloa crus-galli 34.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition in green house at 187.5 g/ha pre-emergence treatment measured after 15 days Echinochloa crus-galli 93.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition in green house at 375 g/ha pre-emergence treatment measured after 15 days Echinochloa crus-galli 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition in green house at 750 g/ha pre-emergence treatment measured after 15 days Echinochloa crus-galli 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seedling growth at 100 ug/ml at 28 +/- 1 degC measured after 65 hr by cup test Echinochloa crus-galli 80.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seedling growth at 10 ug/ml at 28 +/- 1 degC measured after 65 hr by cup test Echinochloa crus-galli 78.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 100 ug/ml at 28 +/- 1 degC measured after 65 hr by root test Brassica rapa subsp. oleifera 69.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 10 ug/ml at 28 +/- 1 degC measured after 65 hr by root test Brassica rapa subsp. oleifera 27.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2253084
PubChem 54705510
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