4-[[(5-bromanyl-2-phenylmethoxy-phenyl)methylamino]methyl]benzoic acid; tert-butyl benzoate

Systemtic Name: 4-[[(5-bromanyl-2-phenylmethoxy-phenyl)methylamino]methyl]benzoic acid; tert-butyl benzoate Openeye Name: 4-[[(2-benzyloxy-5-bromo-phenyl)methylamino]methyl]benzoic acid; tert-butyl benzoate CAS Name: benzoic acid tert-butyl ester; 4-[[(5-bromo-2-phenylmethoxyphenyl)methylamino]methyl]benzoic acid IUPAC Name: 4-[[(5-bromo-2-phenylmethoxyphenyl)methylamino]methyl]benzoic acid; tert-butyl benzoate Traditional Name: benzoic acid tert-butyl ester; 4-[[(2-benzoxy-5-bromo-benzyl)amino]methyl]benzoic acid Formula: C33H34BrNO5 MolecularWeight: 604.53076

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC=CC=C1.C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)CNCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC=CC=C1.C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)CNCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H20BrNO3.C11H14O2/c23-20-10-11-21(27-15-17-4-2-1-3-5-17)19(12-20)14-24-13-16-6-8-18(9-7-16)22(25)26;1-11(2,3)13-10(12)9-7-5-4-6-8-9/h1-12,24H,13-15H2,(H,25,26);4-8H,1-3H3