Responsive image

Common name


diofenolan

Formula


C18H20O4

CAS


63837-33-2

IUPAC name


2-ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane

SMILES


CCC1OCC(COc2ccc(cc2)Oc2ccccc2)O1

INCHI


InChI=1S/C18H20O4/c1-2-18-20-13-17(22-18)12-19-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3

Physicochemical Properties

Molecular weight:

300.349

Molar refractivity:

91.181

Num. bonds:

24

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

0

Num. oxygen atoms:

4

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:

114.04

Lipophilicity

ALogP:

0.718

MLogP:

3

XLogP:

2.594

Water Solubility

CLogS:

-4.069

Geometric

PPSA-1:

453.894

PNSA-1:

168.337

RPCS:

0.05

RNCS:

2.793

THSA:

568.776

TPSA:

53.455

RHSA:

0.914

RPSA:

0.086

Electrostatic

RPCG:

0.089

RNCG:

0.197

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

36.92
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.522

QEI:

0.791

Gau:

6.033