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Common name


mandipropamid

Formula


C23H22ClNO4

CAS


374726-62-2

IUPAC name


4-chloro-N-[2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl]-?-(2-propyn-1-yloxy)benzeneacetamide

SMILES


C#CCOc1ccc(CCN=C(C(c2ccc(cc2)Cl)OCC#C)O)cc1OC

INCHI


InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)

Physicochemical Properties

Molecular weight:

411.124

Molar refractivity:

118.278

Num. bonds:

30

Num. double bonds:

7

Num. triple bonds:

2

Num. heavy atoms:

29

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

88.06

Lipophilicity

ALogP:

2.559

MLogP:

3.33

XLogP:

1.726

Water Solubility

CLogS:

-5.343

Geometric

PPSA-1:

571.316

PNSA-1:

440.001

RPCS:

0.379

RNCS:

0.512

THSA:

921.545

TPSA:

89.878

RHSA:

0.911

RPSA:

0.089

Electrostatic

RPCG:

0.096

RNCG:

0.144

Flexibility

Num. Rot. bonds: 11

11

Frac. of Rot. bonds:

0.367

AgroPAD

Photostability

Num. arom. bonds:

13

Num. arom. atoms:

14

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

9

topoDiameter:

17

TopoPSA:

44.76
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.279

QEF:

0.351

Gau:

5.75627