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

• ChemBase ID: 193155
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: c1(cc(=O)c2c(o1)cccc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H
• InChIKey: SHGLJXBLXNNCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249065
• PubChem CID: 229016

CALCULATED PROPERTIES

• Acid pKa: 8.724957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6635628
• LogD (pH = 7.4): 2.643867
• Log P: 2.6638198
• Molar Refractivity: 68.9521 cm^3
• Polarizability: 25.867432 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds