3-[1-[(4-cyanophenyl)methyl]-3,5-dimethyl-4-octadecanoyl-pyrrol-2-yl]propanoic acid

Systemtic Name: 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethyl-4-octadecanoyl-pyrrol-2-yl]propanoic acid Openeye Name: 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethyl-4-octadecanoyl-pyrrol-2-yl]propanoic acid CAS Name: 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethyl-4-(1-oxooctadecyl)-2-pyrrolyl]propanoic acid IUPAC Name: 3-[1-[(4-cyanophenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]propanoic acid Traditional Name: 3-[1-(4-cyanobenzyl)-3,5-dimethyl-4-stearoyl-pyrrol-2-yl]propionic acid Formula: C35H52N2O3 MolecularWeight: 548.79898

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)C1=C(N(C(=C1C)CCC(=O)O)CC2=CC=C(C=C2)C#N)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)C1=C(N(C(=C1C)CCC(=O)O)CC2=CC=C(C=C2)C#N)C

InChI

InChI=1S/C35H52N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)35-28(2)32(24-25-34(39)40)37(29(35)3)27-31-22-20-30(26-36)21-23-31/h20-23H,4-19,24-25,27H2,1-3H3,(H,39,40)