4-[[(3-chloranyl-5-methoxy-4-phenylmethoxy-phenyl)methylazaniumyl]methyl]benzoate

Systemtic Name: 4-[[(3-chloranyl-5-methoxy-4-phenylmethoxy-phenyl)methylazaniumyl]methyl]benzoate Openeye Name: 4-[[(4-benzyloxy-3-chloro-5-methoxy-phenyl)methylammonio]methyl]benzoate CAS Name: 4-[[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylammonio]methyl]benzoate IUPAC Name: 4-[[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylazaniumyl]methyl]benzoate Traditional Name: 4-[[(4-benzoxy-3-chloro-5-methoxy-benzyl)ammonio]methyl]benzoate Formula: C23H22ClNO4 MolecularWeight: 411.87808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])Cl)OCC3=CC=CC=C3

Isomeric SMILES

COC1=C(C(=CC(=C1)C[NH2+]CC2=CC=C(C=C2)C(=O)[O-])Cl)OCC3=CC=CC=C3

InChI

InChI=1S/C23H22ClNO4/c1-28-21-12-18(14-25-13-16-7-9-19(10-8-16)23(26)27)11-20(24)22(21)29-15-17-5-3-2-4-6-17/h2-12,25H,13-15H2,1H3,(H,26,27)