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

• ChemBase ID: 56568
• Molecular Formular: C20H17Cl2NO2
• Molecular Mass: 374.26048
• Monoisotopic Mass: 373.06363415
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl)C
• InChI: InChI=1S/C20H17Cl2NO2/c1-11(2)25-14-6-4-13(5-7-14)18-10-16(20(22)24)15-8-9-17(21)12(3)19(15)23-18/h4-11H,1-3H3
• InChIKey: AVWBABAJJWMQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-[4-(propan-2-yloxy)phenyl]quinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-2-(4-isopropoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-2-(4-isopropoxyphenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422846
• PubChem SID: 162061331
• PubChem CID: 46779466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0880613
• LogD (pH = 7.4): 6.0880666
• Log P: 6.0880666
• Molar Refractivity: 101.3348 cm^3
• Polarizability: 41.475952 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