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

• ChemBase ID: 99084
• Molecular Formular: C17H15FO4
• Molecular Mass: 302.2970032
• Monoisotopic Mass: 302.09543718
• SMILES: O(c1ccc(cc1OC)/C=C/C(=O)c1cc(ccc1O)F)C
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(F)ccc2O)ccc1OC
• InChI: InChI=1S/C17H15FO4/c1-21-16-8-4-11(9-17(16)22-2)3-6-14(19)13-10-12(18)5-7-15(13)20/h3-10,20H,1-2H3
• InChIKey: QYZAIWXXNKSTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 3,4-Dimethoxy-5'-fluoro-2'-hydroxychalcone

Database IDs

• MDL Number: MFCD00855474
• PubChem SID: 162085381
• PubChem CID: 5708966

CALCULATED PROPERTIES

• Acid pKa: 7.9224253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0624924
• LogD (pH = 7.4): 3.951
• Log P: 4.0641193
• Molar Refractivity: 82.0007 cm^3
• Polarizability: 30.650717 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant