3-[1-(4-chlorophenyl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one

• ChemBase ID: 126719
• Molecular Formular: C19H15ClO4
• Molecular Mass: 342.773
• Monoisotopic Mass: 342.06588664
• SMILES: CC(=O)CC(c1ccc(cc1)Cl)c1c(oc2ccccc2c1=O)O
• Canonical SMILES: CC(=O)CC(c1c(O)oc2c(c1=O)cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,23H,10H2,1H3
• InChIKey: HENZOLWOIZODCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chlorophenyl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: coumachlor
• Synonyms: Coumachlor

Database IDs

• CAS Number: 81-82-3
• PubChem SID: 162221047
• PubChem CID: 54682651; 6692
• Wikipedia Title: Coumachlor

CALCULATED PROPERTIES

• Acid pKa: 7.5452766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1205072
• LogD (pH = 7.4): 3.8900552
• Log P: 4.1244016
• Molar Refractivity: 100.7906 cm^3
• Polarizability: 35.135403 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true