4,7-dihydroxy-3-(2-methoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 223073
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(c(c2c(oc1=O)cc(cc2)O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(=O)oc2c(c1O)ccc(c2)O
• InChI: InChI=1S/C16H12O5/c1-20-12-5-3-2-4-10(12)14-15(18)11-7-6-9(17)8-13(11)21-16(14)19/h2-8,17-18H,1H3
• InChIKey: TXKXPAXCSKUAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dihydroxy-3-(2-methoxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 4,7-dihydroxy-3-(2-methoxyphenyl)chromen-2-one
• Synonyms: 4,7-dihydroxy-3-(2-methoxyphenyl)-2H-chromen-2-one

Database IDs

• MDL Number: MFCD09259074
• PubChem SID: 164278983
• PubChem CID: 54726236

CALCULATED PROPERTIES

• Acid pKa: 5.7683287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.049271
• LogD (pH = 7.4): 0.5258809
• Log P: 2.2366638
• Molar Refractivity: 76.3371 cm^3
• Polarizability: 29.104214 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds