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

• ChemBase ID: 185141
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H12O4/c1-10-2-5-12(6-3-10)20-15-9-19-14-8-11(17)4-7-13(14)16(15)18/h2-9,17H,1H3
• InChIKey: LAQIGYBWXRPPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241051
• PubChem CID: 5395778

CALCULATED PROPERTIES

• Acid pKa: 6.3330708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3773046
• LogD (pH = 7.4): 2.368348
• Log P: 3.436365
• Molar Refractivity: 74.5375 cm^3
• Polarizability: 28.243656 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds