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

• ChemBase ID: 184884
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c12c(=O)c(coc1cc(cc2O)O)Oc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Oc1coc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C17H14O5/c1-2-10-3-5-12(6-4-10)22-15-9-21-14-8-11(18)7-13(19)16(14)17(15)20/h3-9,18-19H,2H2,1H3
• InChIKey: DWFQQKXEKFTDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240794
• PubChem CID: 5420897

CALCULATED PROPERTIES

• Acid pKa: 6.4578757
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1823153
• LogD (pH = 7.4): 3.258241
• Log P: 4.2273684
• Molar Refractivity: 81.1194 cm^3
• Polarizability: 30.705873 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds