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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H37N3O2/c1-4-6-8-9-10-11-12-22-19-29-26(30-20-22)23-14-16-25(17-15-23)32-27(31)21(3)24(18-28)13-7-5-2/h14-17,19-21,24H,4-13H2,1-3H3