2-bromo-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 82052
• Molecular Formular: C16H11BrO3
• Molecular Mass: 331.16074
• Monoisotopic Mass: 329.98915621
• SMILES: O=C1C(c2ccc(cc2)OC)(C(=O)c2ccccc12)Br
• Canonical SMILES: COc1ccc(cc1)C1(Br)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H11BrO3/c1-20-11-8-6-10(7-9-11)16(17)14(18)12-4-2-3-5-13(12)15(16)19/h2-9H,1H3
• InChIKey: RFAQNZSIJKSBNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-(4-methoxyphenyl)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-bromo-2-(4-methoxyphenyl)indene-1,3-dione
• Synonyms: 2-bromo-2-(4-methoxyphenyl)indane-1,3-dione

Database IDs

• MDL Number: MFCD00830569
• PubChem SID: 162069171
• PubChem CID: 2778039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6718035
• LogD (pH = 7.4): 3.6718035
• Log P: 3.6718035
• Molar Refractivity: 78.9772 cm^3
• Polarizability: 30.032442 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true