[2-(1-hexyl-4-phenyl-cyclohexa-2,5-dien-1-yl)pyrimidin-5-yl] 6-methyloctanoate

Systemtic Name: [2-(1-hexyl-4-phenyl-cyclohexa-2,5-dien-1-yl)pyrimidin-5-yl] 6-methyloctanoate Openeye Name: [2-(1-hexyl-4-phenyl-cyclohexa-2,5-dien-1-yl)pyrimidin-5-yl] 6-methyloctanoate CAS Name: 6-methyloctanoic acid [2-(1-hexyl-4-phenyl-1-cyclohexa-2,5-dienyl)-5-pyrimidinyl] ester IUPAC Name: [2-(1-hexyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidin-5-yl] 6-methyloctanoate Traditional Name: 6-methylcaprylic acid [2-(1-hexyl-4-phenyl-cyclohexa-2,5-dien-1-yl)pyrimidin-5-yl] ester Formula: C31H42N2O2 MolecularWeight: 474.67738

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1(C=CC(C=C1)C2=CC=CC=C2)C3=NC=C(C=N3)OC(=O)CCCCC(C)CC

Isomeric SMILES

CCCCCCC1(C=CC(C=C1)C2=CC=CC=C2)C3=NC=C(C=N3)OC(=O)CCCCC(C)CC

InChI

InChI=1S/C31H42N2O2/c1-4-6-7-13-20-31(21-18-27(19-22-31)26-15-9-8-10-16-26)30-32-23-28(24-33-30)35-29(34)17-12-11-14-25(3)5-2/h8-10,15-16,18-19,21-25,27H,4-7,11-14,17,20H2,1-3H3