4-[(4E)-4-[[3-bromanyl-4-(carboxymethyloxy)-5-methoxy-phenyl]methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid

Systemtic Name: 4-[(4E)-4-[[3-bromanyl-4-(carboxymethyloxy)-5-methoxy-phenyl]methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid Openeye Name: 4-[(4E)-4-[[3-bromo-4-(carboxymethyloxy)-5-methoxy-phenyl]methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid CAS Name: 4-[(4E)-4-[[3-bromo-4-(carboxymethyloxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid IUPAC Name: 4-[(4E)-4-[[3-bromo-4-(carboxymethyloxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid Traditional Name: 4-[(4E)-4-[3-bromo-4-(carboxymethyloxy)-5-methoxy-benzylidene]-5-keto-3-methyl-2-pyrazolin-1-yl]benzoic acid Formula: C21H17BrN2O7 MolecularWeight: 489.27288

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=CC2=CC(=C(C(=C2)Br)OCC(=O)O)OC)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC\1=NN(C(=O)/C1=C/C2=CC(=C(C(=C2)Br)OCC(=O)O)OC)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H17BrN2O7/c1-11-15(20(27)24(23-11)14-5-3-13(4-6-14)21(28)29)7-12-8-16(22)19(17(9-12)30-2)31-10-18(25)26/h3-9H,10H2,1-2H3,(H,25,26)(H,28,29)/b15-7+