Name: ethyl 2-[(3-chloro-2′-cyanobiphenyl-4-yl)methyl]-3-oxohexanoate
SMILES:
CCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1Cl)C(=O)OCCMolecular Processing
Molecular formula
C22H22ClNO3
Molecular weight
383.88
Exact mass
383.1288
XLogP
4.97
TPSA
67.16
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
8
Heavy atoms
27
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.318
Molar refractivity
105.35
Supplementary Information
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