1-(5-fluoro-2-hydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 99090
• Molecular Formular: C13H9FO3
• Molecular Mass: 232.2071632
• Monoisotopic Mass: 232.05357237
• SMILES: o1cccc1/C=C/C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)/C=C/c1ccco1)O
• InChI: InChI=1S/C13H9FO3/c14-9-3-5-12(15)11(8-9)13(16)6-4-10-2-1-7-17-10/h1-8,15H
• InChIKey: MHKPYZMVWULMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-hydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-hydroxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
• Synonyms: 1-(5-Fluoro-2-hydroxyphenyl)-3-(2-furyl)-prop-2-en-1-one

Database IDs

• MDL Number: MFCD03094376
• PubChem SID: 162085387
• PubChem CID: 5708972

CALCULATED PROPERTIES

• Acid pKa: 7.9182425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4380658
• LogD (pH = 7.4): 3.3256292
• Log P: 3.4397085
• Molar Refractivity: 61.4652 cm^3
• Polarizability: 22.5058 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant