1-[(3-chlorophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 1-[(3-chlorophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 1-[(3-chlorophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 1-[(3-chlorophenyl)-(3,4-diethoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[(3-chlorophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 1-[(3-chlorophenyl)-(3,4-diethoxyphenyl)methyl]isonipecotic acid Formula: C23H28ClNO4 MolecularWeight: 417.92572

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(C2=CC(=CC=C2)Cl)N3CCC(CC3)C(=O)O)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(C2=CC(=CC=C2)Cl)N3CCC(CC3)C(=O)O)OCC

InChI

InChI=1S/C23H28ClNO4/c1-3-28-20-9-8-18(15-21(20)29-4-2)22(17-6-5-7-19(24)14-17)25-12-10-16(11-13-25)23(26)27/h5-9,14-16,22H,3-4,10-13H2,1-2H3,(H,26,27)