2-(3-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56430
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: n1c2c(c(cc1c1cc(OC)ccc1)C(=O)Cl)cccc2C
• Canonical SMILES: COc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H14ClNO2/c1-11-5-3-8-14-15(18(19)21)10-16(20-17(11)14)12-6-4-7-13(9-12)22-2/h3-10H,1-2H3
• InChIKey: KFXSOTGDPVOMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(3-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(3-Methoxyphenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421205
• PubChem SID: 162061193
• PubChem CID: 46779334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7106166
• LogD (pH = 7.4): 4.7106385
• Log P: 4.710639
• Molar Refractivity: 87.3626 cm^3
• Polarizability: 35.961365 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