5,7-dihydroxy-3-(4-methoxyphenoxy)-4H-chromen-4-one

• ChemBase ID: 182597
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c12c(=O)c(coc1cc(cc2O)O)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C16H12O6/c1-20-10-2-4-11(5-3-10)22-14-8-21-13-7-9(17)6-12(18)15(13)16(14)19/h2-8,17-18H,1H3
• InChIKey: CQMQUCXHHMUNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-methoxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-(4-methoxyphenoxy)chromen-4-one

Database IDs

• PubChem SID: 164238507
• PubChem CID: 5420830

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 3.0666542
• LogD (pH = 7.4): 2.1425798
• Log P: 3.1117067
• Molar Refractivity: 77.9404 cm^3
• Polarizability: 29.653141 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.457876
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds