3-(4-fluorophenyl)-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 189474
• Molecular Formular: C15H9FO4
• Molecular Mass: 272.2279632
• Monoisotopic Mass: 272.04848699
• SMILES: c1(=O)c2c(occ1c1ccc(cc1)F)cc(cc2O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H9FO4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,17-18H
• InChIKey: HLJQVJJPGXGGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-5,7-dihydroxychromen-4-one

Database IDs

• PubChem SID: 164245384
• PubChem CID: 5416658

CALCULATED PROPERTIES

• Acid pKa: 6.6083007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4907882
• LogD (pH = 7.4): 2.6805503
• Log P: 3.5231397
• Molar Refractivity: 69.9184 cm^3
• Polarizability: 26.192299 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds