(Z)-2-ETHOXYETHYL 3-((6-CHLOROPYRIDIN-3-YL)METHYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE

/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 HDYBWDUHDOKCFP-PEZBUJJGSA-N
Smiles CCOCCOC(=O)\C(=C(/NCc1ccc(Cl)nc1)\C(C)C)\C#N
InChI
InChI=1S/C17H22ClN3O3/c1-4-23-7-8-24-17(22)14(9-19)16(12(2)3)21-11-13-5-6-15(18)20-10-13/h5-6,10,12,21H,4,7-8,11H2,1-3H3/b16-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22ClN3O3
Molecular Weight 351.83
AlogP 2.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 84.24
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Zea mays (maize) at 750 g/ha Zea mays None
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 75 g/ha applied through spraying after first true leaf expanded Brassica napus 89.4 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 300 g/ha applied through spraying after first true leaf expanded Brassica napus 100.0 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 1500 g/ha applied through spraying after first true leaf expanded Brassica napus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 75 g/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 72.1 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 300 g/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 93.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 1500 g/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 100.0 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 75 g/ha applied through spraying after first true leaf expanded Medicago sativa 14.0 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 300 g/ha applied through spraying after first true leaf expanded Medicago sativa 45.3 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 1500 g/ha applied through spraying after first true leaf expanded Medicago sativa 75.6 %
Pre-emergence herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha applied through spraying immediately after seed plantings Brassica napus 95.5 %
Pre-emergence herbicidal activity against Amaranthus retroflexus at 1.5 kg/ha applied through spraying immediately after seed plantings Amaranthus retroflexus 97.8 %
Pre-emergence herbicidal activity against Medicago sativa (alfalfa) at 1.5 kg/ha applied through spraying immediately after seed plantings Medicago sativa 23.0 %
Post-emergence herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha applied through spraying after first true leaf expanded Brassica napus 100.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus at 1.5 kg/ha applied through spraying after first true leaf expanded Amaranthus retroflexus 93.9 %
Post-emergence herbicidal activity against Medicago sativa (alfalfa) at 1.5 kg/ha applied through spraying after first true leaf expanded Medicago sativa 65.9 %

Cross References

Resources Reference
ChEMBL CHEMBL2273005
PubChem 11810290
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