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Common name


butethrin

Formula


C20H25ClO2

CAS


28288-05-3

IUPAC name


3-chloro-4-phenyl-2-buten-1-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

SMILES


CC(=CC1C(C(=O)OCC=C(Cc2ccccc2)Cl)C1(C)C)C

INCHI


InChI=1S/C20H25ClO2/c1-14(2)12-17-18(20(17,3)4)19(22)23-11-10-16(21)13-15-8-6-5-7-9-15/h5-10,12,17-18H,11,13H2,1-4H3

Physicochemical Properties

Molecular weight:

332.864

Molar refractivity:

71.922

Num. bonds:

24

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

0

Num. oxygen atoms:

2

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:

70.03

Lipophilicity

ALogP:

3.273

MLogP:

3.33

XLogP:

7.189

Water Solubility

CLogS:

-4.813

Geometric

PPSA-1:

445.045

PNSA-1:

230.147

RPCS:

0.651

RNCS:

0

THSA:

635.049

TPSA:

40.142

RHSA:

0.941

RPSA:

0.059

Electrostatic

RPCG:

0.205

RNCG:

0.24

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.292

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

26.3
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.92

QEI:

0.875

Gau:

6.497