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

Systemtic Name: 4-[(6S)-6-(4-chloranyl-3-nitro-phenyl)-5-methoxycarbonyl-4-methyl-2-oxidanylidene-1,6-dihydropyrimidin-3-yl]benzoic acid Openeye Name: 4-[(6S)-6-(4-chloro-3-nitro-phenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid CAS Name: 4-[(6S)-6-(4-chloro-3-nitrophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid IUPAC Name: 4-[(6S)-6-(4-chloro-3-nitrophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid Traditional Name: 4-[(6S)-5-carbomethoxy-6-(4-chloro-3-nitro-phenyl)-2-keto-4-methyl-1,6-dihydropyrimidin-3-yl]benzoic acid Formula: C20H16ClN3O7 MolecularWeight: 445.80994

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(NC(=O)N1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CC1=C([C@@H](NC(=O)N1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C20H16ClN3O7/c1-10-16(19(27)31-2)17(12-5-8-14(21)15(9-12)24(29)30)22-20(28)23(10)13-6-3-11(4-7-13)18(25)26/h3-9,17H,1-2H3,(H,22,28)(H,25,26)/t17-/m0/s1