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 KDUODCMJNKMQFI-UHFFFAOYSA-N
Smiles CCCCCCCCCCc1ccc(C2COC(=N2)c3c(F)cccc3F)c(OC)c1
InChI
InChI=1S/C26H33F2NO2/c1-3-4-5-6-7-8-9-10-12-19-15-16-20(24(17-19)30-2)23-18-31-26(29-23)25-21(27)13-11-14-22(25)28/h11,13-17,23H,3-10,12,18H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H33F2NO2
Molecular Weight 429.54
AlogP 8.36
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 12.0
Polar Surface Area 30.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Myzus persicae (green peach aphid) in compound treated radish leaf assessed as mortality at 500 ppm Myzus persicae 100.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) in compound treated radish leaf assessed as mortality at 500 ppm Plutella xylostella 85.0 %
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) in compound treated rice seedlings assessed as mortality at 500 ppm Nephotettix cincticeps 10.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in compound treated kidney bean leaf assessed as larvicidal activity Tetranychus urticae 0.01 ppm
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in compound treated kidney bean leaf assessed as mortality of egg at 24 degC measured after 1 week Tetranychus urticae 117.49 nM

Cross References

Resources Reference
ChEMBL CHEMBL2271318
PubChem 15008045