2-{2,6-dibromo-4-[3-(naphthalen-2-yl)-3-oxoprop-1-en-1-yl]phenoxy}acetic acid

• ChemBase ID: 84081
• Molecular Formular: C21H14Br2O4
• Molecular Mass: 490.14146
• Monoisotopic Mass: 487.92588293
• SMILES: O(c1c(cc(cc1Br)/C=C/C(=O)c1cc2c(cc1)cccc2)Br)CC(=O)O
• Canonical SMILES: OC(=O)COc1c(Br)cc(cc1Br)/C=C/C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H14Br2O4/c22-17-9-13(10-18(23)21(17)27-12-20(25)26)5-8-19(24)16-7-6-14-3-1-2-4-15(14)11-16/h1-11H,12H2,(H,25,26)
• InChIKey: MBAPQUAKCNYSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,6-dibromo-4-[3-(naphthalen-2-yl)-3-oxoprop-1-en-1-yl]phenoxy}acetic acid
• IUPAC Traditional name: 2,6-dibromo-4-[3-(naphthalen-2-yl)-3-oxoprop-1-en-1-yl]phenoxyacetic acid
• Synonyms: 2-{2,6-dibromo-4-[3-(2-naphthyl)-3-oxoprop-1-enyl]phenoxy}acetic acid

Database IDs

• MDL Number: MFCD00206966
• PubChem SID: 162071197
• PubChem CID: 5709454

CALCULATED PROPERTIES

• Acid pKa: 2.0781994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5661786
• LogD (pH = 7.4): 2.2150996
• Log P: 5.7376194
• Molar Refractivity: 111.1206 cm^3
• Polarizability: 43.24994 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false