[4-(5-octylpyrimidin-2-yl)phenyl] (2S)-2-methyloctanoate

Systemtic Name: [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-2-methyloctanoate Openeye Name: [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-2-methyloctanoate CAS Name: (2S)-2-methyloctanoic acid [4-(5-octyl-2-pyrimidinyl)phenyl] ester IUPAC Name: [4-(5-octylpyrimidin-2-yl)phenyl] (2S)-2-methyloctanoate Traditional Name: (2S)-2-methylcaprylic acid [4-(5-octylpyrimidin-2-yl)phenyl] ester Formula: C27H40N2O2 MolecularWeight: 424.6187

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)OC(=O)C(C)CCCCCC

Isomeric SMILES

CCCCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)OC(=O)[C@@H](C)CCCCCC

InChI

InChI=1S/C27H40N2O2/c1-4-6-8-10-11-13-15-23-20-28-26(29-21-23)24-16-18-25(19-17-24)31-27(30)22(3)14-12-9-7-5-2/h16-22H,4-15H2,1-3H3/t22-/m0/s1