methyl 3-[1-[[4-(2-cyanophenyl)phenyl]methyl]-5-hexyl-pyrrol-3-yl]propanoate

Systemtic Name: methyl 3-[1-[[4-(2-cyanophenyl)phenyl]methyl]-5-hexyl-pyrrol-3-yl]propanoate Openeye Name: methyl 3-[1-[[4-(2-cyanophenyl)phenyl]methyl]-5-hexyl-pyrrol-3-yl]propanoate CAS Name: 3-[1-[[4-(2-cyanophenyl)phenyl]methyl]-5-hexyl-3-pyrrolyl]propanoic acid methyl ester IUPAC Name: methyl 3-[1-[[4-(2-cyanophenyl)phenyl]methyl]-5-hexylpyrrol-3-yl]propanoate Traditional Name: 3-[1-[4-(2-cyanophenyl)benzyl]-5-hexyl-pyrrol-3-yl]propionic acid methyl ester Formula: C28H32N2O2 MolecularWeight: 428.56588

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC(=CN1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)CCC(=O)OC

Isomeric SMILES

CCCCCCC1=CC(=CN1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)CCC(=O)OC

InChI

InChI=1S/C28H32N2O2/c1-3-4-5-6-10-26-18-23(14-17-28(31)32-2)21-30(26)20-22-12-15-24(16-13-22)27-11-8-7-9-25(27)19-29/h7-9,11-13,15-16,18,21H,3-6,10,14,17,20H2,1-2H3