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

• ChemBase ID: 193494
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3
• InChIKey: RMPRESDCJMOAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxy-2-(4-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164249404
• PubChem CID: 688679

CALCULATED PROPERTIES

• Acid pKa: 9.137057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.506049
• LogD (pH = 7.4): 2.498313
• Log P: 2.5061486
• Molar Refractivity: 75.4153 cm^3
• Polarizability: 28.386593 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds