methyl (2E)-3-oxo-2-(2-oxo-2-phenylethylidene)-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

• ChemBase ID: 71117
• Molecular Formular: C18H14N2O4
• Molecular Mass: 322.31476
• Monoisotopic Mass: 322.09535694
• SMILES: [nH]1/c(=C/C(=O)c2ccccc2)/c(=O)[nH]c2cc(ccc12)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(=O)/c(=C\C(=O)c1ccccc1)/[nH]2
• InChI: InChI=1S/C18H14N2O4/c1-24-18(23)12-7-8-13-14(9-12)20-17(22)15(19-13)10-16(21)11-5-3-2-4-6-11/h2-10,19H,1H3,(H,20,22)/b15-10+
• InChIKey: RYBOOTYDIGUFIX-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103523
• PubChem CID: 71299828

CALCULATED PROPERTIES

• Acid pKa: 10.592585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0934987
• LogD (pH = 7.4): 2.0932372
• Log P: 2.093502
• Molar Refractivity: 92.6266 cm^3
• Polarizability: 33.13774 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false