[4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-2-methyl-hexanoate

Systemtic Name: [4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-2-methyl-hexanoate Openeye Name: [4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-2-methyl-hexanoate CAS Name: 3-cyano-2-methylhexanoic acid [4-(5-octyl-2-pyrimidinyl)phenyl] ester IUPAC Name: [4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-2-methylhexanoate Traditional Name: 3-cyano-2-methyl-hexanoic acid [4-(5-octylpyrimidin-2-yl)phenyl] ester Formula: C26H35N3O2 MolecularWeight: 421.575

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)C(CCC)C#N

Isomeric SMILES

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

InChI

InChI=1S/C26H35N3O2/c1-4-6-7-8-9-10-12-21-18-28-25(29-19-21)22-13-15-24(16-14-22)31-26(30)20(3)23(17-27)11-5-2/h13-16,18-20,23H,4-12H2,1-3H3