3-acetyl-6-chloro-4-(4-ethoxyphenyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 117026
• Molecular Formular: C19H16ClNO3
• Molecular Mass: 341.78824
• Monoisotopic Mass: 341.08187106
• SMILES: c1(c(c2c([nH]c1=O)ccc(c2)Cl)c1ccc(cc1)OCC)C(=O)C
• Canonical SMILES: CCOc1ccc(cc1)c1c(C(=O)C)c(=O)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C19H16ClNO3/c1-3-24-14-7-4-12(5-8-14)18-15-10-13(20)6-9-16(15)21-19(23)17(18)11(2)22/h4-10H,3H2,1-2H3,(H,21,23)
• InChIKey: VYWMRUBDVCAOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-chloro-4-(4-ethoxyphenyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-acetyl-6-chloro-4-(4-ethoxyphenyl)-1H-quinolin-2-one
• Synonyms: 3-acetyl-6-chloro-4-(4-ethoxyphenyl)quinolin-2(1H)-one

Database IDs

• MDL Number: MFCD21091974
• PubChem SID: 162101841
• PubChem CID: 52903767

CALCULATED PROPERTIES

• Acid pKa: 12.674495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7503908
• LogD (pH = 7.4): 3.7503886
• Log P: 3.750391
• Molar Refractivity: 104.4739 cm^3
• Polarizability: 35.713444 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.572

Product Information

• Purity: 95%