methyl (2E)-3-oxo-2-{2-oxo-2-[4-(trifluoromethyl)phenyl]ethylidene}-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

• ChemBase ID: 71126
• Molecular Formular: C19H13F3N2O4
• Molecular Mass: 390.3127296
• Monoisotopic Mass: 390.08274157
• SMILES: [nH]1/c(=C/C(=O)c2ccc(cc2)C(F)(F)F)/c(=O)[nH]c2cc(ccc12)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(=O)/c(=C\C(=O)c1ccc(cc1)C(F)(F)F)/[nH]2
• InChI: InChI=1S/C19H13F3N2O4/c1-28-18(27)11-4-7-13-14(8-11)24-17(26)15(23-13)9-16(25)10-2-5-12(6-3-10)19(20,21)22/h2-9,23H,1H3,(H,24,26)/b15-9+
• InChIKey: IWXIMLPEUGWLFE-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-oxo-2-{2-oxo-2-[4-(trifluoromethyl)phenyl]ethylidene}-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
• IUPAC Traditional name: methyl (2E)-3-oxo-2-{2-oxo-2-[4-(trifluoromethyl)phenyl]ethylidene}-1,4-dihydroquinoxaline-6-carboxylate
• Synonyms: 3-Oxo-2-[2-oxo-2-(4-trifluoromethyl-phenyl)-ethylidene]-1,2,3,4-tetrahydro-quinoxaline-6-carboxylic acid methyl ester

Database IDs

• PubChem SID: 162103528
• PubChem CID: 71299833

CALCULATED PROPERTIES

• Acid pKa: 10.592509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.971347
• LogD (pH = 7.4): 2.9710858
• Log P: 2.9713504
• Molar Refractivity: 98.6003 cm^3
• Polarizability: 34.326077 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false