3-[(4E)-4-[(2-bromanyl-5-methoxy-4-prop-2-ynoxy-phenyl)methylidene]-5-oxidanylidene-3-phenyl-pyrazol-1-yl]benzoic acid

Systemtic Name: 3-[(4E)-4-[(2-bromanyl-5-methoxy-4-prop-2-ynoxy-phenyl)methylidene]-5-oxidanylidene-3-phenyl-pyrazol-1-yl]benzoic acid Openeye Name: 3-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxy-phenyl)methylene]-5-oxo-3-phenyl-pyrazol-1-yl]benzoic acid CAS Name: 3-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenyl-1-pyrazolyl]benzoic acid IUPAC Name: 3-[(4E)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid Traditional Name: 3-[(4E)-4-(2-bromo-5-methoxy-4-propargyloxy-benzylidene)-5-keto-3-phenyl-2-pyrazolin-1-yl]benzoic acid Formula: C27H19BrN2O5 MolecularWeight: 531.35416

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C=C2C(=NN(C2=O)C3=CC=CC(=C3)C(=O)O)C4=CC=CC=C4)Br)OCC#C

Isomeric SMILES

COC1=C(C=C(C(=C1)/C=C/2\C(=NN(C2=O)C3=CC=CC(=C3)C(=O)O)C4=CC=CC=C4)Br)OCC#C

InChI

InChI=1S/C27H19BrN2O5/c1-3-12-35-24-16-22(28)19(15-23(24)34-2)14-21-25(17-8-5-4-6-9-17)29-30(26(21)31)20-11-7-10-18(13-20)27(32)33/h1,4-11,13-16H,12H2,2H3,(H,32,33)/b21-14+