7-chloro-8-methyl-2-(3-propoxyphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56566
• Molecular Formular: C20H17Cl2NO2
• Molecular Mass: 374.26048
• Monoisotopic Mass: 373.06363415
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C20H17Cl2NO2/c1-3-9-25-14-6-4-5-13(10-14)18-11-16(20(22)24)15-7-8-17(21)12(2)19(15)23-18/h4-8,10-11H,3,9H2,1-2H3
• InChIKey: GNBGRBKWNLPADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-(3-propoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-8-methyl-2-(3-propoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-8-methyl-2-(3-propoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422844
• PubChem SID: 162061329
• PubChem CID: 46779464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1940107
• LogD (pH = 7.4): 6.1940136
• Log P: 6.194014
• Molar Refractivity: 101.44 cm^3
• Polarizability: 41.47932 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