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Common name


valerate

Formula


C24H23ClO3

CAS


51630-33-2

IUPAC name


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

SMILES


CC(C)C(c1ccc(cc1)Cl)C(=O)OCc1cccc(c1)Oc1ccccc1

INCHI


InChI=1S/C24H23ClO3/c1-17(2)23(19-11-13-20(25)14-12-19)24(26)27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15,17,23H,16H2,1-2H3

Physicochemical Properties

Molecular weight:

394.891

Molar refractivity:

124.311

Num. bonds:

30

Num. double bonds:

10

Num. triple bonds:

0

Num. heavy atoms:

28

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

144.04

Lipophilicity

ALogP:

3.489

MLogP:

3.66

XLogP:

3.982

Water Solubility

CLogS:

-6.711

Geometric

PPSA-1:

379.462

PNSA-1:

300.29

RPCS:

0.557

RNCS:

1.099

THSA:

619.419

TPSA:

55.11

RHSA:

0.911

RPSA:

0.089

Electrostatic

RPCG:

0.148

RNCG:

0.17

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.267

Photostability

Num. arom. bonds:

18

Num. arom. atoms:

18

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

16

TopoPSA:

35.53
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.156

QEI:

0.588

Gau:

5.845