3-[(4E)-4-[[4-(2-azanyl-2-oxidanylidene-ethoxy)-3-iodanyl-5-methoxy-phenyl]methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid

Systemtic Name: 3-[(4E)-4-[[4-(2-azanyl-2-oxidanylidene-ethoxy)-3-iodanyl-5-methoxy-phenyl]methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid Openeye Name: 3-[(4E)-4-[[4-(2-amino-2-oxo-ethoxy)-3-iodo-5-methoxy-phenyl]methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid CAS Name: 3-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid IUPAC Name: 3-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid Traditional Name: 3-[(4E)-4-[4-(2-amino-2-keto-ethoxy)-3-iodo-5-methoxy-benzylidene]-5-keto-3-methyl-2-pyrazolin-1-yl]benzoic acid Formula: C21H18IN3O6 MolecularWeight: 535.28859

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18IN3O6/c1-11-15(20(27)25(24-11)14-5-3-4-13(9-14)21(28)29)6-12-7-16(22)19(17(8-12)30-2)31-10-18(23)26/h3-9H,10H2,1-2H3,(H2,23,26)(H,28,29)/b15-6+