[4-[2-(4-octylphenyl)pyrimidin-5-yl]phenyl] 3-methyloctanoate

Systemtic Name: [4-[2-(4-octylphenyl)pyrimidin-5-yl]phenyl] 3-methyloctanoate Openeye Name: [4-[2-(4-octylphenyl)pyrimidin-5-yl]phenyl] 3-methyloctanoate CAS Name: 3-methyloctanoic acid [4-[2-(4-octylphenyl)-5-pyrimidinyl]phenyl] ester IUPAC Name: [4-[2-(4-octylphenyl)pyrimidin-5-yl]phenyl] 3-methyloctanoate Traditional Name: 3-methylcaprylic acid [4-[2-(4-octylphenyl)pyrimidin-5-yl]phenyl] ester Formula: C33H44N2O2 MolecularWeight: 500.71466

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)C2=NC=C(C=N2)C3=CC=C(C=C3)OC(=O)CC(C)CCCCC

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)C2=NC=C(C=N2)C3=CC=C(C=C3)OC(=O)CC(C)CCCCC

InChI

InChI=1S/C33H44N2O2/c1-4-6-8-9-10-12-14-27-15-17-29(18-16-27)33-34-24-30(25-35-33)28-19-21-31(22-20-28)37-32(36)23-26(3)13-11-7-5-2/h15-22,24-26H,4-14,23H2,1-3H3