2-(4-methoxyphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56285
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)OC)C(=O)Cl
• Canonical SMILES: COc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)Cl
• InChI: InChI=1S/C17H12ClNO2/c1-21-12-8-6-11(7-9-12)16-10-14(17(18)20)13-4-2-3-5-15(13)19-16/h2-10H,1H3
• InChIKey: RIGRAYGPBGPWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(4-methoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 2-(4-Methoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421054
• PubChem SID: 162061048
• PubChem CID: 10732796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.197182
• LogD (pH = 7.4): 4.197217
• Log P: 4.1972175
• Molar Refractivity: 82.3214 cm^3
• Polarizability: 34.19249 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false