1-(5-fluoro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 99082
• Molecular Formular: C15H11FO2
• Molecular Mass: 242.2450432
• Monoisotopic Mass: 242.07430781
• SMILES: O=C(c1cc(ccc1O)F)/C=C/c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)/C=C/c1ccccc1)O
• InChI: InChI=1S/C15H11FO2/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,18H
• InChIKey: FYCMOVNYZGSAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one
• Synonyms: 5'-Fluoro-2'-hydroxychalcone

Database IDs

• MDL Number: MFCD00276149
• PubChem SID: 162085379
• PubChem CID: 5708964

CALCULATED PROPERTIES

• Acid pKa: 7.9224424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.377835
• LogD (pH = 7.4): 4.2663465
• Log P: 4.379462
• Molar Refractivity: 69.0743 cm^3
• Polarizability: 25.58499 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant