6-bromo-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride

• ChemBase ID: 56365
• Molecular Formular: C20H17BrClNO2
• Molecular Mass: 418.71148
• Monoisotopic Mass: 417.01311847
• SMILES: c1(c2c(nc(c1)c1cc(OCC(C)C)ccc1)ccc(c2)Br)C(=O)Cl
• Canonical SMILES: CC(COc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)Br)C
• InChI: InChI=1S/C20H17BrClNO2/c1-12(2)11-25-15-5-3-4-13(8-15)19-10-17(20(22)24)16-9-14(21)6-7-18(16)23-19/h3-10,12H,11H2,1-2H3
• InChIKey: ITZADMLGMIETRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-bromo-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
• Synonyms: 6-Bromo-2-(3-isobutoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421116
• PubChem SID: 162061128
• PubChem CID: 46779269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2102704
• LogD (pH = 7.4): 6.2102733
• Log P: 6.2102733
• Molar Refractivity: 103.6884 cm^3
• Polarizability: 42.33701 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