[2-(4-methoxyphenyl)-2-oxidanyl-1,2-diphenyl-ethyl] 3,5-dinitrobenzoate

Systemtic Name: [2-(4-methoxyphenyl)-2-oxidanyl-1,2-diphenyl-ethyl] 3,5-dinitrobenzoate Openeye Name: [2-hydroxy-2-(4-methoxyphenyl)-1,2-diphenyl-ethyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [2-hydroxy-2-(4-methoxyphenyl)-1,2-diphenylethyl] ester IUPAC Name: [2-hydroxy-2-(4-methoxyphenyl)-1,2-diphenylethyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [2-hydroxy-2-(4-methoxyphenyl)-1,2-diphenyl-ethyl] ester Formula: C56H44N4O16 MolecularWeight: 1028.96576

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)OC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])O.COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)OC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])O

Isomeric SMILES

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)OC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])O.COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(C3=CC=CC=C3)OC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])O

InChI

InChI=1S/2C28H22N2O8/c2*1-37-25-14-12-22(13-15-25)28(32,21-10-6-3-7-11-21)26(19-8-4-2-5-9-19)38-27(31)20-16-23(29(33)34)18-24(17-20)30(35)36/h2*2-18,26,32H,1H3