4-[[4-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2-oxidanylidene-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid

Systemtic Name: 4-[[4-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2-oxidanylidene-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid Openeye Name: 4-[[5-benzyloxycarbonyl-4-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid CAS Name: 4-[[4-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid IUPAC Name: 4-[[4-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid Traditional Name: 4-[[5-carbobenzoxy-2-keto-4-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid Formula: C28H23N3O9 MolecularWeight: 545.49692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(NC(=O)N1CC2=CC=C(C=C2)C(=O)O)C3=CC4=C(C=C3[N+](=O)[O-])OCO4)C(=O)OCC5=CC=CC=C5

Isomeric SMILES

CC1=C(C(NC(=O)N1CC2=CC=C(C=C2)C(=O)O)C3=CC4=C(C=C3[N+](=O)[O-])OCO4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C28H23N3O9/c1-16-24(27(34)38-14-18-5-3-2-4-6-18)25(20-11-22-23(40-15-39-22)12-21(20)31(36)37)29-28(35)30(16)13-17-7-9-19(10-8-17)26(32)33/h2-12,25H,13-15H2,1H3,(H,29,35)(H,32,33)