3-(2-chlorophenyl)-7-hydroxy-2,8-dimethyl-4H-chromen-4-one

• ChemBase ID: 230167
• Molecular Formular: C17H13ClO3
• Molecular Mass: 300.73632
• Monoisotopic Mass: 300.05532196
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc2c(C)c(O)ccc2c(=O)c1c1ccccc1Cl
• InChI: InChI=1S/C17H13ClO3/c1-9-14(19)8-7-12-16(20)15(10(2)21-17(9)12)11-5-3-4-6-13(11)18/h3-8,19H,1-2H3
• InChIKey: HNLFTKVLUMIPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-7-hydroxy-2,8-dimethyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-7-hydroxy-2,8-dimethylchromen-4-one
• Synonyms: 3-(2-chlorophenyl)-7-hydroxy-2,8-dimethyl-4H-chromen-4-one

Database IDs

• MDL Number: MFCD02660141
• PubChem SID: 164286077
• PubChem CID: 5350853

CALCULATED PROPERTIES

• Acid pKa: 6.906554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.336947
• LogD (pH = 7.4): 3.7478685
• Log P: 4.353542
• Molar Refractivity: 83.3862 cm^3
• Polarizability: 31.354828 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.821

Product Information

• Purity: 95%