3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one

• ChemBase ID: 97092
• Molecular Formular: C17H15FO3
• Molecular Mass: 286.2976032
• Monoisotopic Mass: 286.10052256
• SMILES: O(c1cc(ccc1/C=C/C(=O)c1ccc(cc1)F)OC)C
• Canonical SMILES: COc1cc(OC)ccc1/C=C/C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FO3/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-11H,1-2H3
• InChIKey: BZMXLKULLDWQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• Synonyms: 2,4-Dimethoxy-4'-fluorochalcone 97%

Database IDs

• MDL Number: MFCD01901412
• PubChem SID: 162083716
• PubChem CID: 5346331

CALCULATED PROPERTIES

• Acid pKa: 16.598213
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7176847
• LogD (pH = 7.4): 3.7176847
• Log P: 3.7176847
• Molar Refractivity: 80.0198 cm^3
• Polarizability: 30.020113 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant