8-chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56599
• Molecular Formular: C18H13Cl2NO3
• Molecular Mass: 362.20672
• Monoisotopic Mass: 361.02724864
• SMILES: n1c2c(c(cc1c1cc(c(cc1)OC)OC)C(=O)Cl)cccc2Cl
• Canonical SMILES: COc1ccc(cc1OC)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H13Cl2NO3/c1-23-15-7-6-10(8-16(15)24-2)14-9-12(18(20)22)11-4-3-5-13(19)17(11)21-14/h3-9H,1-2H3
• InChIKey: OKKPBGFRIBKNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 8-chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 8-Chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422877
• PubChem SID: 162061362
• PubChem CID: 46779497

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.64359
• LogD (pH = 7.4): 4.643591
• Log P: 4.643591
• Molar Refractivity: 93.5894 cm^3
• Polarizability: 38.55935 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false