1-(5-fluoro-2-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 99086
• Molecular Formular: C17H15FO5
• Molecular Mass: 318.2964032
• Monoisotopic Mass: 318.0903518
• SMILES: O(c1cc(cc(c1O)OC)/C=C/C(=O)c1cc(ccc1O)F)C
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(F)ccc2O)cc(c1O)OC
• InChI: InChI=1S/C17H15FO5/c1-22-15-7-10(8-16(23-2)17(15)21)3-5-13(19)12-9-11(18)4-6-14(12)20/h3-9,20-21H,1-2H3
• InChIKey: HGASVACQEFKUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
• Synonyms: 2',4-Dihydroxy-3,5-dimethoxy-5'-fluorochalcone

Database IDs

• MDL Number: MFCD03094372
• PubChem SID: 162085383
• PubChem CID: 5708968

CALCULATED PROPERTIES

• Acid pKa: 7.88111
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7587643
• LogD (pH = 7.4): 3.6347044
• Log P: 3.760554
• Molar Refractivity: 83.9816 cm^3
• Polarizability: 31.294357 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant