[4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitro-phenyl]amino]cyclohexyl] benzoate

Systemtic Name: [4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitro-phenyl]amino]cyclohexyl] benzoate Openeye Name: [4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitro-anilino]cyclohexyl] benzoate CAS Name: benzoic acid [4-[2-[(1,3-benzodioxol-5-ylmethylamino)-oxomethyl]-4-nitroanilino]cyclohexyl] ester IUPAC Name: [4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-nitroanilino]cyclohexyl] benzoate Traditional Name: benzoic acid [4-[4-nitro-2-(piperonylcarbamoyl)anilino]cyclohexyl] ester Formula: C28H27N3O7 MolecularWeight: 517.52988

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NCC3=CC4=C(C=C3)OCO4)OC(=O)C5=CC=CC=C5

Isomeric SMILES

C1CC(CCC1NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NCC3=CC4=C(C=C3)OCO4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H27N3O7/c32-27(29-16-18-6-13-25-26(14-18)37-17-36-25)23-15-21(31(34)35)9-12-24(23)30-20-7-10-22(11-8-20)38-28(33)19-4-2-1-3-5-19/h1-6,9,12-15,20,22,30H,7-8,10-11,16-17H2,(H,29,32)