2-(3-ethoxy-4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 193080
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(cc(=O)c2c(o1)cccc2)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H14O4/c1-2-20-17-9-11(7-8-13(17)18)16-10-14(19)12-5-3-4-6-15(12)21-16/h3-10,18H,2H2,1H3
• InChIKey: SGVLEYQKGFPCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxy-4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(3-ethoxy-4-hydroxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164248990
• PubChem CID: 715497

CALCULATED PROPERTIES

• Acid pKa: 9.18788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.862868
• LogD (pH = 7.4): 2.8559847
• Log P: 2.8629565
• Molar Refractivity: 80.1639 cm^3
• Polarizability: 30.228855 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