[1-(2-ALLYLOXY-PHENYL)-BUT-3-ENYL]-[4-(4-CHLORO-PHENOXY)-PHENYL]-AMINE

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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 QMIDCUROTQRKBR-UHFFFAOYSA-N
Smiles Clc1ccc(Oc2ccc(NC(CC=C)c3ccccc3OCC=C)cc2)cc1
InChI
InChI=1S/C25H24ClNO2/c1-3-7-24(23-8-5-6-9-25(23)28-18-4-2)27-20-12-16-22(17-13-20)29-21-14-10-19(26)11-15-21/h3-6,8-17,24,27H,1-2,7,18H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24ClNO2
Molecular Weight 405.92
AlogP 7.01
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 30.49
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2237777
PubChem 76326273
CONTENTS