methyl 3-[(4-nitrophenyl)-[4-(phenylmethyl)piperazin-1-yl]methyl]-4-oxidanyl-benzoate

Systemtic Name: methyl 3-[(4-nitrophenyl)-[4-(phenylmethyl)piperazin-1-yl]methyl]-4-oxidanyl-benzoate Openeye Name: methyl 3-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-4-hydroxy-benzoate CAS Name: 4-hydroxy-3-[(4-nitrophenyl)-[4-(phenylmethyl)-1-piperazinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-benzylpiperazin-1-yl)-(4-nitrophenyl)methyl]-4-hydroxybenzoate Traditional Name: 3-[(4-benzylpiperazino)-(4-nitrophenyl)methyl]-4-hydroxy-benzoic acid methyl ester Formula: C26H27N3O5 MolecularWeight: 461.50968

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)O)C(C2=CC=C(C=C2)[N+](=O)[O-])N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)O)C(C2=CC=C(C=C2)[N+](=O)[O-])N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C26H27N3O5/c1-34-26(31)21-9-12-24(30)23(17-21)25(20-7-10-22(11-8-20)29(32)33)28-15-13-27(14-16-28)18-19-5-3-2-4-6-19/h2-12,17,25,30H,13-16,18H2,1H3