2-[2-(5-cyano-2-phenoxy-phenoxy)-6-(3-ethoxycarbonyl-5-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid

Systemtic Name: 2-[2-(5-cyano-2-phenoxy-phenoxy)-6-(3-ethoxycarbonyl-5-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid Openeye Name: 2-[2-(5-cyano-2-phenoxy-phenoxy)-6-(3-ethoxycarbonyl-5-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid CAS Name: 2-[[2-(5-cyano-2-phenoxyphenoxy)-6-(3-ethoxycarbonyl-5-methylphenoxy)-5-nitro-4-pyrimidinyl]oxy]-3-(4-sulfonyl-1-cyclohexa-1,5-dienyl)propanoic acid IUPAC Name: 2-[2-(5-cyano-2-phenoxyphenoxy)-6-(3-ethoxycarbonyl-5-methylphenoxy)-5-nitropyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid Traditional Name: 2-[6-(3-carbethoxy-5-methyl-phenoxy)-2-(5-cyano-2-phenoxy-phenoxy)-5-nitro-pyrimidin-4-yl]oxy-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propionic acid Formula: C36H28N4O12S MolecularWeight: 740.69212

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)OC2=C(C(=NC(=N2)OC3=C(C=CC(=C3)C#N)OC4=CC=CC=C4)OC(CC5=CCC(=S(=O)=O)C=C5)C(=O)O)[N+](=O)[O-])C

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)OC2=C(C(=NC(=N2)OC3=C(C=CC(=C3)C#N)OC4=CC=CC=C4)OC(CC5=CCC(=S(=O)=O)C=C5)C(=O)O)[N+](=O)[O-])C

InChI

InChI=1S/C36H28N4O12S/c1-3-48-35(43)24-15-21(2)16-26(19-24)50-32-31(40(44)45)33(51-30(34(41)42)17-22-9-12-27(13-10-22)53(46)47)39-36(38-32)52-29-18-23(20-37)11-14-28(29)49-25-7-5-4-6-8-25/h4-12,14-16,18-19,30H,3,13,17H2,1-2H3,(H,41,42)