2-(3-ethoxyphenyl)-7,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 57141
• Molecular Formular: C20H18ClNO2
• Molecular Mass: 339.81542
• Monoisotopic Mass: 339.1026065
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1cccc(c1)OCC)C(=O)Cl)C)C
• Canonical SMILES: CCOc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H18ClNO2/c1-4-24-15-7-5-6-14(10-15)18-11-17(20(21)23)16-9-8-12(2)13(3)19(16)22-18/h5-11H,4H2,1-3H3
• InChIKey: PGRRDHUZQAAQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxyphenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(3-ethoxyphenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• Synonyms: 2-(3-Ethoxyphenyl)-7,8-dimethylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD12198074
• PubChem SID: 162061904
• PubChem CID: 46779823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.580816
• LogD (pH = 7.4): 5.5808673
• Log P: 5.5808682
• Molar Refractivity: 97.1524 cm^3
• Polarizability: 39.57202 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