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Common name


flucycloxuron

Formula


C25H20ClF2N3O3

CAS


113036-88-7

IUPAC name


N-[[[4-[[[[(4-chlorophenyl)cyclopropylmethylene]amino]oxy]methyl]phenyl]amino]carbonyl]-2,6-difluorobenzamide

SMILES


c1cc(c(c(c1)F)C(=O)NC(=O)Nc1ccc(cc1)CO/N=C(/C1CC1)c1ccc(cc1)Cl)F

INCHI


InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)

Physicochemical Properties

Molecular weight:

483.894

Molar refractivity:

124.352

Num. bonds:

37

Num. double bonds:

14

Num. triple bonds:

0

Num. heavy atoms:

34

Num. nitrogen atom:

3

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

3

Num. H-bond donors:

2

Complexity of system:

247.09

Lipophilicity

ALogP:

2.925

MLogP:

3.22

XLogP:

3.495

Water Solubility

CLogS:

-7.137

Geometric

PPSA-1:

471.475

PNSA-1:

477.863

RPCS:

1.016

RNCS:

0.789

THSA:

791.375

TPSA:

157.963

RHSA:

0.834

RPSA:

0.166

Electrostatic

RPCG:

0.126

RNCG:

0.118

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.216

Photostability

Num. arom. bonds:

20

Num. arom. atoms:

20

Num. arom. rings:

3

Num. rings:

4

Topological

topoRadius:

10

topoDiameter:

20

TopoPSA:

55.73
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

0.755

QEI:

0.324

Gau:

5.076