2,3-dibromo-3-(4-methoxyphenyl)-1-(naphthalen-2-yl)propan-1-one

• ChemBase ID: 85486
• Molecular Formular: C20H16Br2O2
• Molecular Mass: 448.14784
• Monoisotopic Mass: 445.95170375
• SMILES: O=C(c1ccc2ccccc2c1)C(C(c1ccc(cc1)OC)Br)Br
• Canonical SMILES: COc1ccc(cc1)C(C(C(=O)c1ccc2c(c1)cccc2)Br)Br
• InChI: InChI=1S/C20H16Br2O2/c1-24-17-10-8-14(9-11-17)18(21)19(22)20(23)16-7-6-13-4-2-3-5-15(13)12-16/h2-12,18-19H,1H3
• InChIKey: NPXXZGDLGIEBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-3-(4-methoxyphenyl)-1-(naphthalen-2-yl)propan-1-one
• IUPAC Traditional name: 2,3-dibromo-3-(4-methoxyphenyl)-1-(naphthalen-2-yl)propan-1-one
• Synonyms: 2,3-dibromo-3-(4-methoxyphenyl)-1-(2-naphthyl)propan-1-one

Database IDs

• MDL Number: MFCD00176155
• PubChem SID: 162072602
• PubChem CID: 2795401

CALCULATED PROPERTIES

• Acid pKa: 15.04629
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9317193
• LogD (pH = 7.4): 5.9317193
• Log P: 5.9317193
• Molar Refractivity: 103.4658 cm^3
• Polarizability: 40.76686 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false