[1-(5-octylpyrimidin-2-yl)-4-phenyl-cyclohexa-2,5-dien-1-yl] 2-cyanohexanoate

Systemtic Name: [1-(5-octylpyrimidin-2-yl)-4-phenyl-cyclohexa-2,5-dien-1-yl] 2-cyanohexanoate Openeye Name: [1-(5-octylpyrimidin-2-yl)-4-phenyl-cyclohexa-2,5-dien-1-yl] 2-cyanohexanoate CAS Name: 2-cyanohexanoic acid [1-(5-octyl-2-pyrimidinyl)-4-phenyl-1-cyclohexa-2,5-dienyl] ester IUPAC Name: [1-(5-octylpyrimidin-2-yl)-4-phenylcyclohexa-2,5-dien-1-yl] 2-cyanohexanoate Traditional Name: 2-cyanohexanoic acid [1-(5-octylpyrimidin-2-yl)-4-phenyl-cyclohexa-2,5-dien-1-yl] ester Formula: C31H39N3O2 MolecularWeight: 485.66026

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CN=C(N=C1)C2(C=CC(C=C2)C3=CC=CC=C3)OC(=O)C(CCCC)C#N

Isomeric SMILES

CCCCCCCCC1=CN=C(N=C1)C2(C=CC(C=C2)C3=CC=CC=C3)OC(=O)C(CCCC)C#N

InChI

InChI=1S/C31H39N3O2/c1-3-5-7-8-9-11-14-25-23-33-30(34-24-25)31(36-29(35)28(22-32)15-6-4-2)20-18-27(19-21-31)26-16-12-10-13-17-26/h10,12-13,16-21,23-24,27-28H,3-9,11,14-15H2,1-2H3