6-chloro-2-[4-(propan-2-yloxy)phenyl]quinoline-4-carbonyl chloride

• ChemBase ID: 56523
• Molecular Formular: C19H15Cl2NO2
• Molecular Mass: 360.2339
• Monoisotopic Mass: 359.04798409
• SMILES: c1(c2c(nc(c1)c1ccc(OC(C)C)cc1)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: CC(Oc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl)C
• InChI: InChI=1S/C19H15Cl2NO2/c1-11(2)24-14-6-3-12(4-7-14)18-10-16(19(21)23)15-9-13(20)5-8-17(15)22-18/h3-11H,1-2H3
• InChIKey: LFBCVTUBVCYGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[4-(propan-2-yloxy)phenyl]quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-(4-isopropoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 6-Chloro-2-(4-isopropoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421311
• PubChem SID: 162061286
• PubChem CID: 46779425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5746408
• LogD (pH = 7.4): 5.574645
• Log P: 5.574645
• Molar Refractivity: 96.2936 cm^3
• Polarizability: 39.706097 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false