2-(3-ethoxyphenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56435
• Molecular Formular: C19H16ClNO2
• Molecular Mass: 325.78884
• Monoisotopic Mass: 325.08695644
• SMILES: n1c2c(c(cc1c1cc(OCC)ccc1)C(=O)Cl)cccc2C
• Canonical SMILES: CCOc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H16ClNO2/c1-3-23-14-8-5-7-13(10-14)17-11-16(19(20)22)15-9-4-6-12(2)18(15)21-17/h4-11H,3H2,1-2H3
• InChIKey: URXFHTROJWTBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421211
• PubChem SID: 162061198
• PubChem CID: 46779339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.067425
• LogD (pH = 7.4): 5.0674467
• Log P: 5.0674467
• Molar Refractivity: 92.1112 cm^3
• Polarizability: 37.807587 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