3-[2-(2-chloranyl-5-cyano-phenoxy)-6-[(2-ethoxy-2-oxidanylidene-ethyl)amino]-5-nitro-pyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid

Systemtic Name: 3-[2-(2-chloranyl-5-cyano-phenoxy)-6-[(2-ethoxy-2-oxidanylidene-ethyl)amino]-5-nitro-pyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid Openeye Name: 3-[2-(2-chloro-5-cyano-phenoxy)-6-[(2-ethoxy-2-oxo-ethyl)amino]-5-nitro-pyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid CAS Name: 3-[[2-(2-chloro-5-cyanophenoxy)-6-[(2-ethoxy-2-oxoethyl)amino]-5-nitro-4-pyrimidinyl]oxy]-5-[dimethylamino(oxo)methyl]benzoic acid IUPAC Name: 3-[2-(2-chloro-5-cyanophenoxy)-6-[(2-ethoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid Traditional Name: 3-[2-(2-chloro-5-cyano-phenoxy)-6-[(2-ethoxy-2-keto-ethyl)amino]-5-nitro-pyrimidin-4-yl]oxy-5-(dimethylcarbamoyl)benzoic acid Formula: C25H21ClN6O9 MolecularWeight: 584.92204

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CNC1=C(C(=NC(=N1)OC2=C(C=CC(=C2)C#N)Cl)OC3=CC(=CC(=C3)C(=O)O)C(=O)N(C)C)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)CNC1=C(C(=NC(=N1)OC2=C(C=CC(=C2)C#N)Cl)OC3=CC(=CC(=C3)C(=O)O)C(=O)N(C)C)[N+](=O)[O-]

InChI

InChI=1S/C25H21ClN6O9/c1-4-39-19(33)12-28-21-20(32(37)38)22(30-25(29-21)41-18-7-13(11-27)5-6-17(18)26)40-16-9-14(23(34)31(2)3)8-15(10-16)24(35)36/h5-10H,4,12H2,1-3H3,(H,35,36)(H,28,29,30)