2-ETHOXYETHYL 3-(4-CHLOROBENZYLAMINO)-2-CYANO-4-METHYLPENT-2-ENOATE

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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 XORBJMBVBBUMDO-MSUUIHNZSA-N
Smiles CCOCCOC(=O)\C(=C(/NCc1ccc(Cl)cc1)\C(C)C)\C#N
InChI
InChI=1S/C18H23ClN2O3/c1-4-23-9-10-24-18(22)16(11-20)17(13(2)3)21-12-14-5-7-15(19)8-6-14/h5-8,13,21H,4,9-10,12H2,1-3H3/b17-16-

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H23ClN2O3
Molecular Weight 350.84
AlogP 3.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 71.35
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 150 kg/ha during postemergence treatment protocol Amaranthus retroflexus 78.2 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 75 kg/ha during postemergence treatment protocol Amaranthus retroflexus 54.5 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Amaranthus retroflexus 92.3 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 75 kg/ha during postemergence treatment protocol Brassica napus 40.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 150 kg/ha during postemergence treatment protocol Brassica napus 87.7 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Brassica napus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol Brassica napus 100.0 %
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 0.043 ppm Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 42.66 nM
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Digitaria sanguinalis 12.9 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Medicago sativa 0.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Brassica napus 4.4 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Amaranthus retroflexus 40.5 %
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Digitaria sanguinalis 46.4 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Medicago sativa 68.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Brassica napus 100.0 %
Postemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf Brassica napus 96.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf Amaranthus retroflexus 94.0 %
Preemergence herbicidal activity against Brassica napus (oilseed rape) under greenhouse condition at 1.5 kg/ha applied immediately after seed planting Brassica napus 0.0 %
Postemergence herbicidal activity against Medicago sativa (alfalfa) under greenhouse condition at 1.5 kg/ha applied after expansion of true leaf Medicago sativa 28.0 %
Pre-emergence herbicidal activity against Amaranthus retroflexus under greenhouse condition at 1.5 kg/ha applied immediately after seed planting Amaranthus retroflexus 52.0 %
Preemergence herbicidal activity against Medicago sativa (alfalfa) under greenhouse condition at 1.5 kg/ha applied immediately after seed planting Medicago sativa 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228007
PubChem 76318679
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