3-[2-(5-cyano-2-ethoxy-phenoxy)-5-nitro-6-(1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl)oxy-pyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid

Systemtic Name: 3-[2-(5-cyano-2-ethoxy-phenoxy)-5-nitro-6-(1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl)oxy-pyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid Openeye Name: 3-[6-(1-benzyl-2-hydroxy-2-oxo-ethoxy)-2-(5-cyano-2-ethoxy-phenoxy)-5-nitro-pyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid CAS Name: 3-[[2-(5-cyano-2-ethoxyphenoxy)-6-(1-hydroxy-1-oxo-3-phenylpropan-2-yl)oxy-5-nitro-4-pyrimidinyl]oxy]-5-[dimethylamino(oxo)methyl]benzoic acid IUPAC Name: 3-[2-(5-cyano-2-ethoxyphenoxy)-6-(1-hydroxy-1-oxo-3-phenylpropan-2-yl)oxy-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid Traditional Name: 3-[6-(1-benzyl-2-hydroxy-2-keto-ethoxy)-2-(5-cyano-2-ethoxy-phenoxy)-5-nitro-pyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid Formula: C32H27N5O11 MolecularWeight: 657.58368

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C#N)OC2=NC(=C(C(=N2)OC(CC3=CC=CC=C3)C(=O)O)[N+](=O)[O-])OC4=CC(=CC(=C4)C(=O)O)C(=O)N(C)C

Isomeric SMILES

CCOC1=C(C=C(C=C1)C#N)OC2=NC(=C(C(=N2)OC(CC3=CC=CC=C3)C(=O)O)[N+](=O)[O-])OC4=CC(=CC(=C4)C(=O)O)C(=O)N(C)C

InChI

InChI=1S/C32H27N5O11/c1-4-45-23-11-10-19(17-33)13-24(23)48-32-34-27(46-22-15-20(29(38)36(2)3)14-21(16-22)30(39)40)26(37(43)44)28(35-32)47-25(31(41)42)12-18-8-6-5-7-9-18/h5-11,13-16,25H,4,12H2,1-3H3,(H,39,40)(H,41,42)