methyl (2E)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

• ChemBase ID: 71115
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: [nH]1/c(=C/C(=O)c2ccc(cc2)OC)/c(=O)[nH]c2cc(ccc12)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=c\1/[nH]c2ccc(cc2[nH]c1=O)C(=O)OC
• InChI: InChI=1S/C19H16N2O5/c1-25-13-6-3-11(4-7-13)17(22)10-16-18(23)21-15-9-12(19(24)26-2)5-8-14(15)20-16/h3-10,20H,1-2H3,(H,21,23)/b16-10+
• InChIKey: LZHNOYXPOMKING-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103522
• PubChem CID: 71299827

CALCULATED PROPERTIES

• Acid pKa: 10.593765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9358274
• LogD (pH = 7.4): 1.9355667
• Log P: 1.9358307
• Molar Refractivity: 99.0898 cm^3
• Polarizability: 35.673798 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false