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

• ChemBase ID: 84078
• Molecular Formular: C23H18Br2O4
• Molecular Mass: 518.19462
• Monoisotopic Mass: 515.95718306
• SMILES: O(c1c(cc(cc1Br)/C=C/C(=O)c1cc2c(cc1)cccc2)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1c(Br)cc(cc1Br)/C=C/C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H18Br2O4/c1-2-28-22(27)14-29-23-19(24)11-15(12-20(23)25)7-10-21(26)18-9-8-16-5-3-4-6-17(16)13-18/h3-13H,2,14H2,1H3
• InChIKey: LQFOWUKKBOZDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00096442
• PubChem SID: 162071194
• PubChem CID: 5709451

CALCULATED PROPERTIES

• Acid pKa: 16.76622
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.240321
• LogD (pH = 7.4): 6.240321
• Log P: 6.240321
• Molar Refractivity: 120.6383 cm^3
• Polarizability: 47.133022 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false