(Z)-2-ETHOXYETHYL 2-CYANO-3-((TETRAHYDROFURAN-2-YL)METHYLAMINO)BUT-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 FSEJQNLMPJEAJQ-QBFSEMIESA-N
Smiles CCOCCOC(=O)\C(=C(\C)/NCC1CCCO1)\C#N
InChI
InChI=1S/C14H22N2O4/c1-3-18-7-8-20-14(17)13(9-15)11(2)16-10-12-5-4-6-19-12/h12,16H,3-8,10H2,1-2H3/b13-11-

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22N2O4
Molecular Weight 282.34
AlogP 0.57
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 80.58
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Antiviral activity against Tobacco mosaic virus (TMV) inoculated in fresh tobacco leaf at 100 mg/L by half-leaf method Tobacco mosaic virus 7.5 %
Antifungal activity against Cladosporium cucumerinum assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Cladosporium cucumerinum 13.2 %
Antifungal activity against Mycosphaerella arachidis assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Mycosphaerella arachidis 44.6 %
Antifungal activity against Botryosphaeria berengeriana assessed as inhibition of mycelium growth at 50 mg/L at 26 degC measured after 72 hr Botryosphaeria berengeriana 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 10.0 %
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 -6.6 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Digitaria sanguinalis 5.7 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Medicago sativa 11.3 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Amaranthus retroflexus 0.0 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after preemergence treatment Brassica napus 8.5 %
Herbicidal activity against hairy crabgrass Digitaria sanguinalis (hairy crabgrass) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Digitaria sanguinalis 7.1 %
Herbicidal activity against Medicago sativa (alfalfa) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Medicago sativa 28.7 %
Herbicidal activity against Amaranthus retroflexus assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Amaranthus retroflexus 36.4 %
Herbicidal activity against rape Brassica napus (oilseed rape) assessed as herbicidal damage at 1.5 kg/ha measured after postemergence treatment Brassica napus 57.9 %

Cross References

Resources Reference
ChEMBL CHEMBL2251350
PubChem 16127108
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