7-ethoxy-5-hydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 181258
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC)c1ccccc1
• Canonical SMILES: CCOc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C17H14O4/c1-2-20-12-8-13(18)17-14(19)10-15(21-16(17)9-12)11-6-4-3-5-7-11/h3-10,18H,2H2,1H3
• InChIKey: IIBZPBNMVWOFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-5-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-ethoxy-5-hydroxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164237168
• PubChem CID: 5391486

CALCULATED PROPERTIES

• Acid pKa: 8.561418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5125825
• LogD (pH = 7.4): 3.4842372
• Log P: 3.5129564
• Molar Refractivity: 80.1639 cm^3
• Polarizability: 30.230291 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