2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride

• ChemBase ID: 56337
• Molecular Formular: C20H18ClNO2
• Molecular Mass: 339.81542
• Monoisotopic Mass: 339.1026065
• SMILES: c1(cc(nc2c1cccc2)c1ccc(OCC(C)C)cc1)C(=O)Cl
• Canonical SMILES: CC(COc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)Cl)C
• InChI: InChI=1S/C20H18ClNO2/c1-13(2)12-24-15-9-7-14(8-10-15)19-11-17(20(21)23)16-5-3-4-6-18(16)22-19/h3-11,13H,12H2,1-2H3
• InChIKey: QQJZYARCNPUYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
• Synonyms: 2-(4-Isobutoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421068
• PubChem SID: 162061100
• PubChem CID: 46779244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4414854
• LogD (pH = 7.4): 5.44152
• Log P: 5.4415207
• Molar Refractivity: 96.0656 cm^3
• Polarizability: 39.731667 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false