[4-(5-hexylpyrimidin-2-yl)phenyl] 3-cyano-4-heptoxy-benzoate

Systemtic Name: [4-(5-hexylpyrimidin-2-yl)phenyl] 3-cyano-4-heptoxy-benzoate Openeye Name: [4-(5-hexylpyrimidin-2-yl)phenyl] 3-cyano-4-heptoxy-benzoate CAS Name: 3-cyano-4-heptoxybenzoic acid [4-(5-hexyl-2-pyrimidinyl)phenyl] ester IUPAC Name: [4-(5-hexylpyrimidin-2-yl)phenyl] 3-cyano-4-heptoxybenzoate Traditional Name: 3-cyano-4-heptoxy-benzoic acid [4-(5-hexylpyrimidin-2-yl)phenyl] ester Formula: C31H37N3O3 MolecularWeight: 499.64378

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=NC=C(C=N3)CCCCCC)C#N

Isomeric SMILES

CCCCCCCOC1=C(C=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=NC=C(C=N3)CCCCCC)C#N

InChI

InChI=1S/C31H37N3O3/c1-3-5-7-9-11-19-36-29-18-15-26(20-27(29)21-32)31(35)37-28-16-13-25(14-17-28)30-33-22-24(23-34-30)12-10-8-6-4-2/h13-18,20,22-23H,3-12,19H2,1-2H3