(2E)-1-(2-hydroxyphenyl)-3-(2H5)phenylprop-2-en-1-one

• ChemBase ID: 171080
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: c1ccc(c(c1)C(=O)/C=C/c1ccccc1)O
• Canonical SMILES: O=C(c1ccccc1O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+
• InChIKey: AETKQQBRKSELEL-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2-hydroxyphenyl)-3-(^2H₅)phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2-hydroxyphenyl)-3-(^2H₅)phenylprop-2-en-1-one
• Synonyms: (E)-2'-Hydroxy-chalcone-d5; (E)-o-Hydroxyphenyl Styryl Ketone-d5; NSC 170284-d5; trans-2'-Hydroxychalcone-d5; (2E)-1-(2-Hydroxyphenyl)-3-(phenyl-d5)-2-propen-1-one

Database IDs

• CAS Number: 146196-93-2
• PubChem SID: 164226990
• PubChem CID: 71749251

CALCULATED PROPERTIES

• Acid pKa: 8.194457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2358894
• LogD (pH = 7.4): 4.172604
• Log P: 4.23676
• Molar Refractivity: 68.8579 cm^3
• Polarizability: 25.980436 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H949432

A labelled synthetic chalcone with antibacterial and potential antitumoral activity.

REFERENCES

• Echeveria, C. et al.: Int. J. Mol. Sci., 10, 221 (2009)
• Cabrera, M. et al.: Bioorg. Med. Chem., 18, 5391 (2009)