ethanedioic acid; [4-[(4-methoxy-3-phenylmethoxy-phenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone

Systemtic Name: ethanedioic acid; [4-[(4-methoxy-3-phenylmethoxy-phenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone Openeye Name: [4-[(3-benzyloxy-4-methoxy-phenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid CAS Name: [4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-piperazinyl]-(4-nitrophenyl)methanone; oxalic acid IUPAC Name: [4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone; oxalic acid Traditional Name: [4-(3-benzoxy-4-methoxy-benzyl)piperazino]-(4-nitrophenyl)methanone; oxalic acid Formula: C28H29N3O9 MolecularWeight: 551.54456

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])OCC4=CC=CC=C4.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=C(C=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])OCC4=CC=CC=C4.C(=O)(C(=O)O)O

InChI

InChI=1S/C26H27N3O5.C2H2O4/c1-33-24-12-7-21(17-25(24)34-19-20-5-3-2-4-6-20)18-27-13-15-28(16-14-27)26(30)22-8-10-23(11-9-22)29(31)32;3-1(4)2(5)6/h2-12,17H,13-16,18-19H2,1H3;(H,3,4)(H,5,6)