7,8-dihydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 189934
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-14(18)21-16-11(12)6-7-13(17)15(16)19/h2-8,17,19H,1H3
• InChIKey: YSMHBLKPFCNMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 7,8-dihydroxy-4-(4-methoxyphenyl)chromen-2-one

Database IDs

• PubChem SID: 164245844
• PubChem CID: 5416664

CALCULATED PROPERTIES

• Acid pKa: 7.9333377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1001692
• LogD (pH = 7.4): 2.9910939
• Log P: 3.1017563
• Molar Refractivity: 85.5263 cm^3
• Polarizability: 29.028463 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds