1-(4-fluorophenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 93427
• Molecular Formular: C15H11FO2
• Molecular Mass: 242.2450432
• Monoisotopic Mass: 242.07430781
• SMILES: O=C(c1ccc(cc1)F)/C=C/c1c(cccc1)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccccc1O
• InChI: InChI=1S/C15H11FO2/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10,17H
• InChIKey: XIPWKLRFTVMIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 4'-Fluoro-2-hydroxychalcone

Database IDs

• MDL Number: MFCD03788512
• PubChem SID: 162080112
• PubChem CID: 5709039

CALCULATED PROPERTIES

• Acid pKa: 8.858569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7292728
• LogD (pH = 7.4): 3.7147017
• Log P: 3.729462
• Molar Refractivity: 69.0743 cm^3
• Polarizability: 25.583618 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant