Responsive image

Common name


brofenvalerate

Formula


C25H21BrClNO3

CAS


65295-49-0

IUPAC name


[3-(4-bromophenoxy)phenyl]cyanomethyl 4-chloro-?-(1-methylethyl)benzeneacetate

SMILES


CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c1cccc(c1)Oc1ccc(cc1)Br

INCHI


InChI=1S/C25H21BrClNO3/c1-16(2)24(17-6-10-20(27)11-7-17)25(29)31-23(15-28)18-4-3-5-22(14-18)30-21-12-8-19(26)9-13-21/h3-14,16,23-24H,1-2H3

Physicochemical Properties

Molecular weight:

498.796

Molar refractivity:

136.655

Num. bonds:

33

Num. double bonds:

10

Num. triple bonds:

1

Num. heavy atoms:

31

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

159.06

Lipophilicity

ALogP:

3.807

MLogP:

3.55

XLogP:

3.882

Water Solubility

CLogS:

-7.342

Geometric

PPSA-1:

377.111

PNSA-1:

410.217

RPCS:

0.075

RNCS:

3.759

THSA:

679.264

TPSA:

106.676

RHSA:

0.863

RPSA:

0.137

Electrostatic

RPCG:

0.133

RNCG:

0.152

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.242

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

9

topoDiameter:

17

TopoPSA:

59.32
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.026

QEI:

0.394

Gau:

5.268