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

Systemtic Name: [2-(1-octyl-4-phenyl-cyclohexa-2,5-dien-1-yl)pyrimidin-5-yl] 6-methyloctanoate Openeye Name: [2-(1-octyl-4-phenyl-cyclohexa-2,5-dien-1-yl)pyrimidin-5-yl] 6-methyloctanoate CAS Name: 6-methyloctanoic acid [2-(1-octyl-4-phenyl-1-cyclohexa-2,5-dienyl)-5-pyrimidinyl] ester IUPAC Name: [2-(1-octyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidin-5-yl] 6-methyloctanoate Traditional Name: 6-methylcaprylic acid [2-(1-octyl-4-phenyl-cyclohexa-2,5-dien-1-yl)pyrimidin-5-yl] ester Formula: C33H46N2O2 MolecularWeight: 502.73054

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1(C=CC(C=C1)C2=CC=CC=C2)C3=NC=C(C=N3)OC(=O)CCCCC(C)CC

Isomeric SMILES

CCCCCCCCC1(C=CC(C=C1)C2=CC=CC=C2)C3=NC=C(C=N3)OC(=O)CCCCC(C)CC

InChI

InChI=1S/C33H46N2O2/c1-4-6-7-8-9-15-22-33(23-20-29(21-24-33)28-17-11-10-12-18-28)32-34-25-30(26-35-32)37-31(36)19-14-13-16-27(3)5-2/h10-12,17-18,20-21,23-27,29H,4-9,13-16,19,22H2,1-3H3