2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 192868
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(cc(=O)c2c(o1)cccc2)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3
• InChIKey: KTFLFGFPJQSPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248778
• PubChem CID: 676035

CALCULATED PROPERTIES

• Acid pKa: 9.200664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5060625
• LogD (pH = 7.4): 2.4993773
• Log P: 2.5061486
• Molar Refractivity: 75.4153 cm^3
• Polarizability: 28.388866 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds