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Common name


bioethanomethrin

Formula


C24H28O3

CAS


22431-62-5

IUPAC name


[5-(phenylmethyl)-3-furanyl]methyl (1R,3R)-3-(cyclopentylidenemethy)-2,2-dimethylcyclopropanecarboxylate

SMILES


CC1(C)[C@H](C=C2CCCC2)[C@H]1C(=O)OCc1cc(Cc2ccccc2)oc1

INCHI


InChI=1S/C24H28O3/c1-24(2)21(14-18-10-6-7-11-18)22(24)23(25)27-16-19-13-20(26-15-19)12-17-8-4-3-5-9-17/h3-5,8-9,13-15,21-22H,6-7,10-12,16H2,1-2H3/t21-,22+/m1/s1

Physicochemical Properties

Molecular weight:

364.477

Molar refractivity:

63.056

Num. bonds:

30

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

27

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

198.03

Lipophilicity

ALogP:

0.547

MLogP:

3.77

XLogP:

7.701

Water Solubility

CLogS:

-6.067

Geometric

PPSA-1:

623.845

PNSA-1:

244.881

RPCS:

0.829

RNCS:

4.255

THSA:

807.631

TPSA:

61.095

RHSA:

0.93

RPSA:

0.07

Electrostatic

RPCG:

0.169

RNCG:

0.232

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.233

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

4

Topological

topoRadius:

8

topoDiameter:

16

TopoPSA:

39.44
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.574

QEI:

0.765

Gau:

5.853