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

Systemtic Name: [4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-4-methyl-heptanoate Openeye Name: [4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-4-methyl-heptanoate CAS Name: 3-cyano-4-methylheptanoic acid [4-(5-octyl-2-pyrimidinyl)phenyl] ester IUPAC Name: [4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-4-methylheptanoate Traditional Name: 3-cyano-4-methyl-enanthic acid [4-(5-octylpyrimidin-2-yl)phenyl] ester Formula: C27H37N3O2 MolecularWeight: 435.60158

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H37N3O2/c1-4-6-7-8-9-10-12-22-19-29-27(30-20-22)23-13-15-25(16-14-23)32-26(31)17-24(18-28)21(3)11-5-2/h13-16,19-21,24H,4-12,17H2,1-3H3