Responsive image

Common name


malonoben

Formula


C18H22N2O

CAS


10537-47-0

IUPAC name


2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]propanedinitrile

SMILES


CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C

INCHI


InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3

Physicochemical Properties

Molecular weight:

282.38

Molar refractivity:

88.65

Num. bonds:

21

Num. double bonds:

4

Num. triple bonds:

2

Num. heavy atoms:

21

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

21.03

Lipophilicity

ALogP:

3.708

MLogP:

3.11

XLogP:

3.622

Water Solubility

CLogS:

-4.199

Geometric

PPSA-1:

401.882

PNSA-1:

210.114

RPCS:

1.281

RNCS:

1.792

THSA:

493.933

TPSA:

118.063

RHSA:

0.807

RPSA:

0.193

Electrostatic

RPCG:

0.156

RNCG:

0.258

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.143

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

67.81
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.444

QEI:

0.644

Gau:

5.48