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

• ChemBase ID: 12239
• Molecular Formular: C18H15NO2
• Molecular Mass: 277.3172
• Monoisotopic Mass: 277.11027873
• SMILES: C(=O)(Cc1nc2c(cc1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H15NO2/c1-21-16-10-7-14(8-11-16)18(20)12-15-9-6-13-4-2-3-5-17(13)19-15/h2-11H,12H2,1H3
• InChIKey: XEXQEYGNRKJASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7469-86-5
• MDL Number: MFCD04037914
• PubChem SID: 160975546
• PubChem CID: 345071

CALCULATED PROPERTIES

• Acid pKa: 13.07555
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7434735
• LogD (pH = 7.4): 3.7509675
• Log P: 3.751067
• Molar Refractivity: 81.1952 cm^3
• Polarizability: 32.83821 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false