4-[(6S)-6-(4-chloranyl-3-nitro-phenyl)-5-ethoxycarbonyl-4-methyl-2-oxidanylidene-1,6-dihydropyrimidin-3-yl]benzoic acid

Systemtic Name: 4-[(6S)-6-(4-chloranyl-3-nitro-phenyl)-5-ethoxycarbonyl-4-methyl-2-oxidanylidene-1,6-dihydropyrimidin-3-yl]benzoic acid Openeye Name: 4-[(6S)-6-(4-chloro-3-nitro-phenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid CAS Name: 4-[(6S)-6-(4-chloro-3-nitrophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid IUPAC Name: 4-[(6S)-6-(4-chloro-3-nitrophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid Traditional Name: 4-[(6S)-5-carbethoxy-6-(4-chloro-3-nitro-phenyl)-2-keto-4-methyl-1,6-dihydropyrimidin-3-yl]benzoic acid Formula: C21H18ClN3O7 MolecularWeight: 459.83652

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C(=O)NC1C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CCOC(=O)C1=C(N(C(=O)N[C@H]1C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C21H18ClN3O7/c1-3-32-20(28)17-11(2)24(14-7-4-12(5-8-14)19(26)27)21(29)23-18(17)13-6-9-15(22)16(10-13)25(30)31/h4-10,18H,3H2,1-2H3,(H,23,29)(H,26,27)/t18-/m0/s1