METHYL 1-(2-(3,5-DICHLOROPHENYL)PROPAN-2-YL)-3-(2-FLUOROPHENYL)-4-METHYL-2-OXO-2,3-DIHYDRO-1H-PYRROLE-3-CARBOXYLATE

/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 JXKYJEZBVWCJEI-UHFFFAOYSA-N
Smiles COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C)c3ccccc3F
InChI
InChI=1S/C22H20Cl2FNO3/c1-13-12-26(21(2,3)14-9-15(23)11-16(24)10-14)19(27)22(13,20(28)29-4)17-7-5-6-8-18(17)25/h5-12H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20Cl2FNO3
Molecular Weight 436.3
AlogP 4.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 46.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted 2 cm depth assessed as crop injury at 2 g a.i/a followed by leaching of irrigation water for 3 days measured after 3 weeks post-treatment Oryza sativa 0.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted 2 cm depth assessed as crop injury at 4 g a.i/a followed by leaching of irrigation water for 3 days measured after 3 weeks post-treatment Oryza sativa 20.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted zero cm depth at 1 g a.i/a measured after 3 weeks Oryza sativa 0.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted zero cm depth at 2.5 g a.i/a measured after 3 weeks Oryza sativa 5.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted zero cm depth at 5.0 g a.i/a measured after 3 weeks Oryza sativa 30.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted 2 cm depth at 1 g a.i/a measured after 3 weeks Oryza sativa 0.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted 2 cm depth at 2.5 g a.i/a measured after 3 weeks Oryza sativa 0.0 %
Phytotoxicity against two-leaf stage Oryza sativa cv. Nipponbare (rice) planted 2 cm depth at 5.0 g a.i/a measured after 3 weeks Oryza sativa 0.0 %
Herbicidal activity against Echinochloa oryzicola at 1 g a.i/a treated at 2.5 leaf stage measured after 3 weeks Echinochloa oryzicola 80.0 %
Herbicidal activity against Echinochloa oryzicola at 2.5 g a.i/a treated at 2.5 leaf stage measured after 3 weeks Echinochloa oryzicola 90.0 %
Herbicidal activity against Echinochloa oryzicola at 5.0 g a.i/a treated at 2.5 leaf stage measured after 3 weeks Echinochloa oryzicola 100.0 %
Herbicidal activity against Echinochloa oryzicola at 1 g a.i/a treated at 1.5 leaf stage measured after 3 weeks Echinochloa oryzicola 99.0 %
Herbicidal activity against Echinochloa oryzicola at 2.5 g a.i/a treated at 1.5 leaf stage measured after 3 weeks Echinochloa oryzicola 99.0 %
Herbicidal activity against Echinochloa oryzicola at 5.0 g a.i/a treated at 1.5 leaf stage measured after 3 weeks Echinochloa oryzicola 100.0 %
Post-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 1 g a.i/a treated at one-leaf stage measured after 3 weeks Schoenoplectiella juncoides 0.1 %
Post-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 10 g a.i/a treated at one-leaf stage measured after 3 weeks Schoenoplectiella juncoides 87.6 %
Pre-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 1 g a.i/a measured after 3 weeks Schoenoplectiella juncoides 0.1 %
Pre-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 10 g a.i/a measured after 3 weeks Schoenoplectiella juncoides 100.0 %
Pre-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 1 g a.i/a measured after 3 weeks Echinochloa oryzicola 100.0 %
Post-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 1 g a.i/a treated at one-leaf stage measured after 3 weeks Echinochloa oryzicola 100.0 %
Post-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 10 g a.i/a treated at one-leaf stage measured after 3 weeks Echinochloa oryzicola 100.0 %
Pre-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 10 g a.i/a measured after 3 weeks Echinochloa oryzicola 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2269247
PubChem 76315890
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