3-(4-fluorophenoxy)-7-hydroxy-8-methyl-4H-chromen-4-one

• ChemBase ID: 184827
• Molecular Formular: C16H11FO4
• Molecular Mass: 286.2545432
• Monoisotopic Mass: 286.06413705
• SMILES: c12c(occ(c1=O)Oc1ccc(F)cc1)c(c(cc2)O)C
• Canonical SMILES: Fc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2C)O
• InChI: InChI=1S/C16H11FO4/c1-9-13(18)7-6-12-15(19)14(8-20-16(9)12)21-11-4-2-10(17)3-5-11/h2-8,18H,1H3
• InChIKey: UWYRSSOEJKQRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxy)-7-hydroxy-8-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-fluorophenoxy)-7-hydroxy-8-methylchromen-4-one

Database IDs

• PubChem SID: 164240737
• PubChem CID: 5413043

CALCULATED PROPERTIES

• Acid pKa: 6.773646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5566866
• LogD (pH = 7.4): 2.872561
• Log P: 3.5790668
• Molar Refractivity: 74.7539 cm^3
• Polarizability: 27.950521 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