1-(2-METHYL-3-PROPOXYPROPOXY)-4-PHENOXYBENZENE

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Molecule Category Free-form
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 ZEFWSVGJXLIDFU-UHFFFAOYSA-N
Smiles CCCOCC(C)COc1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C19H24O3/c1-3-13-20-14-16(2)15-21-17-9-11-19(12-10-17)22-18-7-5-4-6-8-18/h4-12,16H,3,13-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24O3
Molecular Weight 300.39
AlogP 4.63
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 27.69
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Culex pipiens
- 5.01 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2272153
PubChem 14353124
CONTENTS