pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate

Systemtic Name: pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate Openeye Name: pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexanecarboxylate CAS Name: 1-cyano-4-[4-(5-octyl-2-pyrimidinyl)phenyl]-1-cyclohexanecarboxylic acid pentyl ester IUPAC Name: pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate Traditional Name: 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexanecarboxylic acid amyl ester Formula: C31H43N3O2 MolecularWeight: 489.69202

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C3CCC(CC3)(C#N)C(=O)OCCCCC

Isomeric SMILES

CCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)C3CCC(CC3)(C#N)C(=O)OCCCCC

InChI

InChI=1S/C31H43N3O2/c1-3-5-7-8-9-10-12-25-22-33-29(34-23-25)28-15-13-26(14-16-28)27-17-19-31(24-32,20-18-27)30(35)36-21-11-6-4-2/h13-16,22-23,27H,3-12,17-21H2,1-2H3