3-(4-chlorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 200706
• Molecular Formular: C16H11ClO3
• Molecular Mass: 286.70974
• Monoisotopic Mass: 286.03967189
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H11ClO3/c1-9-15(10-2-4-11(17)5-3-10)16(19)13-7-6-12(18)8-14(13)20-9/h2-8,18H,1H3
• InChIKey: DNPNJSGZMIGJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-7-hydroxy-2-methylchromen-4-one

Database IDs

• PubChem SID: 164256616
• PubChem CID: 5417200

CALCULATED PROPERTIES

• Acid pKa: 6.4695845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.796197
• LogD (pH = 7.4): 2.8865218
• Log P: 3.8401203
• Molar Refractivity: 78.345 cm^3
• Polarizability: 29.581568 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds