2-(2-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56429
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: n1c(cc(c2c1c(ccc2)C)C(=O)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H14ClNO2/c1-11-6-5-8-12-14(18(19)21)10-15(20-17(11)12)13-7-3-4-9-16(13)22-2/h3-10H,1-2H3
• InChIKey: XDOOJHZFPIKVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(2-Methoxyphenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421204
• PubChem SID: 162061192
• PubChem CID: 46779333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7106338
• LogD (pH = 7.4): 4.710639
• Log P: 4.710639
• Molar Refractivity: 87.3626 cm^3
• Polarizability: 35.965115 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