3-(4-hydroxyphenyl)-2H-chromen-2-one

• ChemBase ID: 221141
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C15H10O3/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9,16H
• InChIKey: ROGXIFKSIOPJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-hydroxyphenyl)chromen-2-one

Database IDs

• PubChem SID: 164277051
• PubChem CID: 4055843

CALCULATED PROPERTIES

• Acid pKa: 8.942529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1477263
• LogD (pH = 7.4): 3.1356838
• Log P: 3.147882
• Molar Refractivity: 67.9816 cm^3
• Polarizability: 25.957945 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