(4-cyano-4-heptyl-cyclohexyl) 4-(5-octylpyrimidin-2-yl)benzoate

Systemtic Name: (4-cyano-4-heptyl-cyclohexyl) 4-(5-octylpyrimidin-2-yl)benzoate Openeye Name: (4-cyano-4-heptyl-cyclohexyl) 4-(5-octylpyrimidin-2-yl)benzoate CAS Name: 4-(5-octyl-2-pyrimidinyl)benzoic acid (4-cyano-4-heptylcyclohexyl) ester IUPAC Name: (4-cyano-4-heptylcyclohexyl) 4-(5-octylpyrimidin-2-yl)benzoate Traditional Name: 4-(5-octylpyrimidin-2-yl)benzoic acid (4-cyano-4-heptyl-cyclohexyl) ester Formula: C33H47N3O2 MolecularWeight: 517.74518

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C(=O)OC3CCC(CC3)(CCCCCCC)C#N

Isomeric SMILES

CCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C(=O)OC3CCC(CC3)(CCCCCCC)C#N

InChI

InChI=1S/C33H47N3O2/c1-3-5-7-9-10-12-14-27-24-35-31(36-25-27)28-15-17-29(18-16-28)32(37)38-30-19-22-33(26-34,23-20-30)21-13-11-8-6-4-2/h15-18,24-25,30H,3-14,19-23H2,1-2H3