4-[[[3-bromanyl-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]benzoic acid

Systemtic Name: 4-[[[3-bromanyl-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]benzoic acid Openeye Name: 4-[[[3-bromo-5-methoxy-4-(3-pyridylmethoxy)phenyl]methylamino]methyl]benzoic acid CAS Name: 4-[[[3-bromo-5-methoxy-4-(3-pyridinylmethoxy)phenyl]methylamino]methyl]benzoic acid IUPAC Name: 4-[[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]benzoic acid Traditional Name: 4-[[[3-bromo-5-methoxy-4-(3-pyridylmethoxy)benzyl]amino]methyl]benzoic acid Formula: C22H21BrN2O4 MolecularWeight: 457.31714

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)CNCC2=CC=C(C=C2)C(=O)O)Br)OCC3=CN=CC=C3

Isomeric SMILES

COC1=C(C(=CC(=C1)CNCC2=CC=C(C=C2)C(=O)O)Br)OCC3=CN=CC=C3

InChI

InChI=1S/C22H21BrN2O4/c1-28-20-10-17(13-25-11-15-4-6-18(7-5-15)22(26)27)9-19(23)21(20)29-14-16-3-2-8-24-12-16/h2-10,12,25H,11,13-14H2,1H3,(H,26,27)