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Common name


furethrin

Formula


C21H26O4

CAS


17080-02-3

IUPAC name


3-(2-furanylmethyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

SMILES


CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)Cc2ccco2)C1(C)C)C

INCHI


InChI=1S/C21H26O4/c1-12(2)9-16-19(21(16,4)5)20(23)25-18-11-17(22)15(13(18)3)10-14-7-6-8-24-14/h6-9,16,18-19H,10-11H2,1-5H3

Physicochemical Properties

Molecular weight:

342.429

Molar refractivity:

99.674

Num. bonds:

27

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

129.04

Lipophilicity

ALogP:

2.678

MLogP:

3.33

XLogP:

3.084

Water Solubility

CLogS:

-4.617

Geometric

PPSA-1:

535.369

PNSA-1:

153.186

RPCS:

1.253

RNCS:

2.422

THSA:

603.235

TPSA:

85.32

RHSA:

0.876

RPSA:

0.124

Electrostatic

RPCG:

0.154

RNCG:

0.187

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.222

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

1

Num. rings:

3

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

56.51
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.654

QEI:

0.927

Gau:

6.434