4-[(5-bromanyl-2-phenylmethoxy-phenyl)methyl-(pyridin-3-ylmethyl)amino]benzoic acid

Systemtic Name: 4-[(5-bromanyl-2-phenylmethoxy-phenyl)methyl-(pyridin-3-ylmethyl)amino]benzoic acid Openeye Name: 4-[(2-benzyloxy-5-bromo-phenyl)methyl-(3-pyridylmethyl)amino]benzoic acid CAS Name: 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-(3-pyridinylmethyl)amino]benzoic acid IUPAC Name: 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]benzoic acid Traditional Name: 4-[(2-benzoxy-5-bromo-benzyl)-(3-pyridylmethyl)amino]benzoic acid Formula: C27H23BrN2O3 MolecularWeight: 503.38712

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)CN(CC3=CN=CC=C3)C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)CN(CC3=CN=CC=C3)C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H23BrN2O3/c28-24-10-13-26(33-19-20-5-2-1-3-6-20)23(15-24)18-30(17-21-7-4-14-29-16-21)25-11-8-22(9-12-25)27(31)32/h1-16H,17-19H2,(H,31,32)