[4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-4-nonyl-benzoate

Systemtic Name: [4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-4-nonyl-benzoate Openeye Name: [4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-4-nonyl-benzoate CAS Name: 3-cyano-4-nonylbenzoic acid [4-(5-octyl-2-pyrimidinyl)phenyl] ester IUPAC Name: [4-(5-octylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate Traditional Name: 3-cyano-4-nonyl-benzoic acid [4-(5-octylpyrimidin-2-yl)phenyl] ester Formula: C35H45N3O2 MolecularWeight: 539.7507

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=NC=C(C=N3)CCCCCCCC)C#N

Isomeric SMILES

CCCCCCCCCC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=NC=C(C=N3)CCCCCCCC)C#N

InChI

InChI=1S/C35H45N3O2/c1-3-5-7-9-11-13-15-17-29-18-19-31(24-32(29)25-36)35(39)40-33-22-20-30(21-23-33)34-37-26-28(27-38-34)16-14-12-10-8-6-4-2/h18-24,26-27H,3-17H2,1-2H3