(Z)-2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((TETRAHYDROFURAN-2-YL)METHYLAMINO)PENT-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 JUHKDGKSIATYLL-PFONDFGASA-N
Smiles CCOCCOC(=O)\C(=C(/NCC1CCCO1)\C(C)C)\C#N
InChI
InChI=1S/C16H26N2O4/c1-4-20-8-9-22-16(19)14(10-17)15(12(2)3)18-11-13-6-5-7-21-13/h12-13,18H,4-9,11H2,1-3H3/b15-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26N2O4
Molecular Weight 310.39
AlogP 1.41
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 80.58
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Digitaria sanguinalis 32.1 %
Herbicidal activity against hairy Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol Digitaria sanguinalis 67.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 375 kg/ha during postemergence treatment protocol Amaranthus retroflexus 100.0 %
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 375 kg/ha during postemergence treatment protocol Brassica napus 65.0 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 750 kg/ha during postemergence treatment protocol Brassica napus 70.2 %
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 6918.31 nM Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 6.87 ppm
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 40.0 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Medicago sativa 20.3 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Brassica napus 80.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Amaranthus retroflexus 3.2 %
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 100.0 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Medicago sativa 60.5 %
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 97.2 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated in fresh tobacco leaf at 100 mg/L by half-leaf method Tobacco mosaic virus 7.2 %
Antifungal activity against Cladosporium cucumerinum assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Cladosporium cucumerinum 0.0 %
Antifungal activity against Mycosphaerella arachidis assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Mycosphaerella arachidis 28.6 %
Antifungal activity against Botryosphaeria berengeriana assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Botryosphaeria berengeriana 18.2 %
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Alternaria solani 14.3 %
Antifungal activity against Fusarium graminearum assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Fusarium graminearum 33.3 %
Plant growth regulatory activity in Cucumis sativus (cucumber) seed assessed as number of root at 10 mg/L at 26 degC measured after 5 days Cucumis sativus 32.5 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 375 kg/ha measured after postemergence treatment Digitaria sanguinalis 32.1 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 375 kg/ha measured after postemergence treatment Amaranthus retroflexus 100.0 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 375 kg/ha measured after postemergence treatment Brassica napus 65.0 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 750 kg/ha measured after postemergence treatment Digitaria sanguinalis 67.9 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 750 kg/ha measured after postemergence treatment Amaranthus retroflexus 100.0 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 750 kg/ha measured after postemergence treatment Brassica napus 70.2 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Digitaria sanguinalis 40.0 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Medicago sativa 20.3 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Amaranthus retroflexus 3.2 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Brassica napus 80.0 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Digitaria sanguinalis 100.0 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Medicago sativa 60.5 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Amaranthus retroflexus 100.0 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Brassica napus 97.2 %

Cross References

Resources Reference
ChEMBL CHEMBL2227979
PubChem 16127111
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