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Common name


chloroprallethrin

Formula


C17H18Cl2O3

CAS


399572-87-3 (no stereochemistry)

IUPAC name


(1S)-2-methyl-4-oxo-3-(2-propyn-1-yl)-2-cyclopenten-1-yl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate

SMILES


C#CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C

INCHI


InChI=1S/C17H18Cl2O3/c1-5-6-10-9(2)13(8-12(10)20)22-16(21)15-11(7-14(18)19)17(15,3)4/h1,7,11,13,15H,6,8H2,2-4H3/t11-,13+,15+/m1/s1

Physicochemical Properties

Molecular weight:

341.229

Molar refractivity:

86.989

Num. bonds:

23

Num. double bonds:

4

Num. triple bonds:

1

Num. heavy atoms:

22

Num. nitrogen atom:

0

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:

67.05

Lipophilicity

ALogP:

3.656

MLogP:

2.78

XLogP:

3.03

Water Solubility

CLogS:

-3.881

Geometric

PPSA-1:

422.419

PNSA-1:

322.081

RPCS:

0.29

RNCS:

1.209

THSA:

676.503

TPSA:

67.997

RHSA:

0.909

RPSA:

0.091

Electrostatic

RPCG:

0.171

RNCG:

0.198

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.217

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

43.37
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.964

QEI:

0.883

Gau:

6.738