(3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-7-methyl-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 71123
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: [nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OC)/[nH]c2ccc(cc12)C
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=c\1/[nH]c2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H16N2O3/c1-11-3-8-14-15(9-11)20-18(22)16(19-14)10-17(21)12-4-6-13(23-2)7-5-12/h3-10,19H,1-2H3,(H,20,22)/b16-10+
• InChIKey: FWMNPIJJQVTIAW-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-7-methyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-7-methyl-1,4-dihydroquinoxalin-2-one
• Synonyms: 3-[2-(4-Methoxy-phenyl)-2-oxo-ethylidene]-7-methyl-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• PubChem SID: 162103526
• PubChem CID: 71299831

CALCULATED PROPERTIES

• Acid pKa: 10.95712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4457736
• LogD (pH = 7.4): 2.4456608
• Log P: 2.445775
• Molar Refractivity: 92.1057 cm^3
• Polarizability: 32.983536 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false