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

Systemtic Name: 3-[(4E)-4-[(4-acetyloxy-2-bromanyl-5-ethoxy-phenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzoic acid Openeye Name: 3-[(4E)-4-[(4-acetoxy-2-bromo-5-ethoxy-phenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid CAS Name: 3-[(4E)-4-[(4-acetyloxy-2-bromo-5-ethoxyphenyl)methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzoic acid IUPAC Name: 3-[(4E)-4-[(4-acetyloxy-2-bromo-5-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid Traditional Name: 3-[(4E)-4-(4-acetoxy-2-bromo-5-ethoxy-benzylidene)-5-keto-3-methyl-2-pyrazolin-1-yl]benzoic acid Formula: C22H19BrN2O6 MolecularWeight: 487.30006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C(=C1)C=C2C(=NN(C2=O)C3=CC=CC(=C3)C(=O)O)C)Br)OC(=O)C

Isomeric SMILES

CCOC1=C(C=C(C(=C1)/C=C/2\C(=NN(C2=O)C3=CC=CC(=C3)C(=O)O)C)Br)OC(=O)C

InChI

InChI=1S/C22H19BrN2O6/c1-4-30-19-10-15(18(23)11-20(19)31-13(3)26)9-17-12(2)24-25(21(17)27)16-7-5-6-14(8-16)22(28)29/h5-11H,4H2,1-3H3,(H,28,29)/b17-9+