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

• ChemBase ID: 181729
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c12c(=O)c(coc1cc(cc2O)O)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1coc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C17H14O6/c1-2-21-11-3-5-12(6-4-11)23-15-9-22-14-8-10(18)7-13(19)16(14)17(15)20/h3-9,18-19H,2H2,1H3
• InChIKey: PEJZACWFQCJMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237639
• PubChem CID: 5420812

CALCULATED PROPERTIES

• Acid pKa: 6.4578757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4234622
• LogD (pH = 7.4): 2.4993877
• Log P: 3.4685147
• Molar Refractivity: 82.689 cm^3
• Polarizability: 31.484953 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds