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Common name


acrinathrin

Formula


C26H21F6NO5

CAS


101007-06-1

IUPAC name


(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-[(1Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1-propen-1-yl]cyclopropanecarboxylate

SMILES


CC1(C)[C@@H](/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1

INCHI


InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

Physicochemical Properties

Molecular weight:

541.439

Molar refractivity:

130.607

Num. bonds:

40

Num. double bonds:

9

Num. triple bonds:

1

Num. heavy atoms:

38

Num. nitrogen atom:

1

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

6

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

194.12

Lipophilicity

ALogP:

4.404

MLogP:

3

XLogP:

5.379

Water Solubility

CLogS:

-5.622

Geometric

PPSA-1:

453.223

PNSA-1:

485.14

RPCS:

0.024

RNCS:

1.388

THSA:

825.77

TPSA:

112.593

RHSA:

0.88

RPSA:

0.12

Electrostatic

RPCG:

0.128

RNCG:

0.094

Flexibility

Num. Rot. bonds:

12

Frac. of Rot. bonds:

0.3

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

10

topoDiameter:

19

TopoPSA:

85.62
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.039

QEI:

0.273

Gau:

2.801