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

Systemtic Name: [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 3-methyloctanoate Openeye Name: [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 3-methyloctanoate CAS Name: 3-methyloctanoic acid [4-[2-(4-octoxyphenyl)-5-pyrimidinyl]phenyl] ester IUPAC Name: [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 3-methyloctanoate Traditional Name: 3-methylcaprylic acid [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] ester Formula: C33H44N2O3 MolecularWeight: 516.71406

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC=C(C=C1)C2=NC=C(C=N2)C3=CC=C(C=C3)OC(=O)CC(C)CCCCC

Isomeric SMILES

CCCCCCCCOC1=CC=C(C=C1)C2=NC=C(C=N2)C3=CC=C(C=C3)OC(=O)CC(C)CCCCC

InChI

InChI=1S/C33H44N2O3/c1-4-6-8-9-10-12-22-37-30-18-16-28(17-19-30)33-34-24-29(25-35-33)27-14-20-31(21-15-27)38-32(36)23-26(3)13-11-7-5-2/h14-21,24-26H,4-13,22-23H2,1-3H3