1-(4-methoxyphenyl)-2-(quinoxalin-2-yl)ethan-1-one

• ChemBase ID: 12238
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: C(=O)(Cc1nc2c(nc1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H14N2O2/c1-21-14-8-6-12(7-9-14)17(20)10-13-11-18-15-4-2-3-5-16(15)19-13/h2-9,11H,10H2,1H3
• InChIKey: COQZLLWINFFGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(quinoxalin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(quinoxalin-2-yl)ethanone
• Synonyms: 1-(4-Methoxyphenyl)-2-quinoxalin-2-ylethanone

Database IDs

• CAS Number: 73100-63-7
• MDL Number: MFCD04037913
• PubChem SID: 160975545
• PubChem CID: 2761016

CALCULATED PROPERTIES

• Acid pKa: 11.712598
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9192083
• LogD (pH = 7.4): 2.919223
• Log P: 2.9192448
• Molar Refractivity: 78.6663 cm^3
• Polarizability: 31.920347 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false