2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((TETRAHYDROFURAN-3-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 FPIWLJDVIZLCBD-PFONDFGASA-N
Smiles CCOCCOC(=O)\C(=C(/NCC1CCOC1)\C(C)C)\C#N
InChI
InChI=1S/C16H26N2O4/c1-4-20-7-8-22-16(19)14(9-17)15(12(2)3)18-10-13-5-6-21-11-13/h12-13,18H,4-8,10-11H2,1-3H3/b15-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26N2O4
Molecular Weight 310.39
AlogP 1.02
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
Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 41686.94 nM Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)isolated chloroplasts assessed as inhibition of Hill reaction Spinacia oleracea 41.4 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 0.0 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Medicago sativa 2.3 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Brassica napus 0.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during preemergence treatment protocol Amaranthus retroflexus 12.6 %
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 57.6 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Medicago sativa 41.3 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Amaranthus retroflexus 37.8 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition of herb growth at 1.5 kg/ha during postemergence treatment protocol Brassica napus 88.2 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated in fresh tobacco leaf at 100 mg/L by half-leaf method Tobacco mosaic virus 4.9 %
Antifungal activity against Cladosporium cucumerinum assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Cladosporium cucumerinum 5.3 %
Antifungal activity against Mycosphaerella arachidis assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Mycosphaerella arachidis 17.9 %
Antifungal activity against Botryosphaeria berengeriana assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Botryosphaeria berengeriana 9.1 %
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Alternaria solani 0.0 %
Antifungal activity against Fusarium graminearum assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Fusarium graminearum 0.0 %
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 14.4 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Digitaria sanguinalis 0.0 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Medicago sativa 2.3 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Amaranthus retroflexus 12.6 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Brassica napus 0.0 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Digitaria sanguinalis 57.6 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Medicago sativa 41.3 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Amaranthus retroflexus 37.8 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Brassica napus 88.2 %

Cross References

Resources Reference
ChEMBL CHEMBL2227980
PubChem 16127188
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