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

• ChemBase ID: 56517
• Molecular Formular: C18H13Cl2NO3
• Molecular Mass: 362.20672
• Monoisotopic Mass: 361.02724864
• SMILES: c1(c2c(nc(c1)c1cc(c(cc1)OC)OC)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl
• InChI: InChI=1S/C18H13Cl2NO3/c1-23-16-6-3-10(7-17(16)24-2)15-9-13(18(20)22)12-8-11(19)4-5-14(12)21-15/h3-9H,1-2H3
• InChIKey: BTSWDKFCVCEBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 6-Chloro-2-(3,4-dimethoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421304
• PubChem SID: 162061280
• PubChem CID: 46779419

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.643587
• LogD (pH = 7.4): 4.643591
• Log P: 4.643591
• Molar Refractivity: 93.5894 cm^3
• Polarizability: 38.533268 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