2-(4-ethoxyphenyl)-3-hydroxy-4H-chromen-4-one

• ChemBase ID: 77241
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: o1c(c(c(=O)c2c1cccc2)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1oc2ccccc2c(=O)c1O
• InChI: InChI=1S/C17H14O4/c1-2-20-12-9-7-11(8-10-12)17-16(19)15(18)13-5-3-4-6-14(13)21-17/h3-10,19H,2H2,1H3
• InChIKey: CJANOSGDZMADGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-3-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-3-hydroxychromen-4-one
• Synonyms: 2-(4-Ethoxyphenyl)-3-hydroxy-4H-chromen-4-one; 4-(3-Hydroxy-4-oxo-4H-chromen-2-yl)phenetole; 4'-Ethoxy-3-hydroxyflavone

Database IDs

• MDL Number: MFCD03788389
• PubChem SID: 162042114
• PubChem CID: 735859

CALCULATED PROPERTIES

• Acid pKa: 8.1904955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.918813
• LogD (pH = 7.4): 2.8545134
• Log P: 2.9196975
• Molar Refractivity: 80.1504 cm^3
• Polarizability: 30.237282 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant