1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxy-phenyl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(4-benzyloxy-3-ethoxy-phenyl)-(3-bromophenyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[(4-benzoxy-3-ethoxy-phenyl)-(3-bromophenyl)methyl]nipecotic acid Formula: C28H30BrNO4 MolecularWeight: 524.4461

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C2=CC(=CC=C2)Br)N3CCCC(C3)C(=O)O)OCC4=CC=CC=C4

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C2=CC(=CC=C2)Br)N3CCCC(C3)C(=O)O)OCC4=CC=CC=C4

InChI

InChI=1S/C28H30BrNO4/c1-2-33-26-17-22(13-14-25(26)34-19-20-8-4-3-5-9-20)27(21-10-6-12-24(29)16-21)30-15-7-11-23(18-30)28(31)32/h3-6,8-10,12-14,16-17,23,27H,2,7,11,15,18-19H2,1H3,(H,31,32)