3-(4-chlorophenyl)-6-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 256467
• Molecular Formular: C16H11ClO3
• Molecular Mass: 286.70974
• Monoisotopic Mass: 286.03967189
• SMILES: c1(c(c(=O)oc2c1cc(cc2)O)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1c(=O)oc2c(c1C)cc(cc2)O
• InChI: InChI=1S/C16H11ClO3/c1-9-13-8-12(18)6-7-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3
• InChIKey: VQSVJGFIHBAURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-6-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-6-hydroxy-4-methylchromen-2-one
• Synonyms: 3-(4-chlorophenyl)-6-hydroxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD03412044
• PubChem SID: 164312377
• PubChem CID: 688778

CALCULATED PROPERTIES

• Acid pKa: 9.357364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0512614
• LogD (pH = 7.4): 4.046585
• Log P: 4.0513215
• Molar Refractivity: 77.0684 cm^3
• Polarizability: 29.668076 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.633

Product Information

• Purity: 95%