Responsive image

Common name


esfenvalerate

Formula


C25H22ClNO3

CAS


66230-04-4

IUPAC name


(S)-cyano(3-phenoxyphenyl)methyl (?S)-4-chloro-?-(1-methylethyl)benzeneacetate

SMILES


CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1

INCHI


InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1

Physicochemical Properties

Molecular weight:

419.9

Molar refractivity:

129.12

Num. bonds:

32

Num. double bonds:

10

Num. triple bonds:

1

Num. heavy atoms:

30

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

154.05

Lipophilicity

ALogP:

3.355

MLogP:

3.66

XLogP:

3.34

Water Solubility

CLogS:

-6.419

Geometric

PPSA-1:

395.779

PNSA-1:

344.404

RPCS:

0.575

RNCS:

3.101

THSA:

628.663

TPSA:

108.064

RHSA:

0.849

RPSA:

0.151

Electrostatic

RPCG:

0.133

RNCG:

0.152

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

16

TopoPSA:

59.32
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.106

QEI:

0.561

Gau:

5.807