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

• ChemBase ID: 56567
• Molecular Formular: C19H15Cl2NO2
• Molecular Mass: 360.2339
• Monoisotopic Mass: 359.04798409
• SMILES: n1c2c(c(cc1c1ccc(OC(C)C)cc1)C(=O)Cl)cccc2Cl
• Canonical SMILES: CC(Oc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C19H15Cl2NO2/c1-11(2)24-13-8-6-12(7-9-13)17-10-15(19(21)23)14-4-3-5-16(20)18(14)22-17/h3-11H,1-2H3
• InChIKey: PQWCJBLUHUJXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-[4-(propan-2-yloxy)phenyl]quinoline-4-carbonyl chloride
• IUPAC Traditional name: 8-chloro-2-(4-isopropoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 8-Chloro-2-(4-isopropoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422845
• PubChem SID: 162061330
• PubChem CID: 46779465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.574644
• LogD (pH = 7.4): 5.574645
• Log P: 5.574645
• Molar Refractivity: 96.2936 cm^3
• Polarizability: 39.73257 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