3-(4-ethoxyphenoxy)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 181105
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C17H14O5/c1-2-20-12-4-6-13(7-5-12)22-16-10-21-15-9-11(18)3-8-14(15)17(16)19/h3-10,18H,2H2,1H3
• InChIKey: ORHFQEJMEMWWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenoxy)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-ethoxyphenoxy)-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164237015
• PubChem CID: 5413044

CALCULATED PROPERTIES

• Acid pKa: 6.333071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.06302
• LogD (pH = 7.4): 2.0540633
• Log P: 3.12208
• Molar Refractivity: 80.7081 cm^3
• Polarizability: 30.849081 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds