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

• ChemBase ID: 119951
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(c(c2c(oc1=O)cc(cc2)O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1O)ccc(c2)O
• InChI: InChI=1S/C16H12O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,17-18H,1H3
• InChIKey: NQQPLJDNDBFHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08548200
• PubChem SID: 162108041
• PubChem CID: 54710223

CALCULATED PROPERTIES

• Acid pKa: 6.685712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2092178
• LogD (pH = 7.4): 1.3763356
• Log P: 2.2366638
• Molar Refractivity: 76.3371 cm^3
• Polarizability: 29.101913 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.851

Product Information

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