2-(4-ethoxyphenyl)-6-hydroxy-4H-chromen-4-one

• ChemBase ID: 192967
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C17H14O4/c1-2-20-13-6-3-11(4-7-13)17-10-15(19)14-9-12(18)5-8-16(14)21-17/h3-10,18H,2H2,1H3
• InChIKey: QLMBMAAPRVIGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-6-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-6-hydroxychromen-4-one

Database IDs

• PubChem SID: 164248877
• PubChem CID: 715502

CALCULATED PROPERTIES

• Acid pKa: 9.137056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8628569
• LogD (pH = 7.4): 2.855121
• Log P: 2.8629565
• Molar Refractivity: 80.1639 cm^3
• Polarizability: 30.226574 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds