3-bromo-3-[bromo(4-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 81929
• Molecular Formular: C17H14Br2O2
• Molecular Mass: 410.09986
• Monoisotopic Mass: 407.93605369
• SMILES: O1CC(C(=O)c2ccccc12)(C(c1ccc(cc1)C)Br)Br
• Canonical SMILES: Cc1ccc(cc1)C(C1(Br)COc2c(C1=O)cccc2)Br
• InChI: InChI=1S/C17H14Br2O2/c1-11-6-8-12(9-7-11)15(18)17(19)10-21-14-5-3-2-4-13(14)16(17)20/h2-9,15H,10H2,1H3
• InChIKey: MYIMIESVURRHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-3-[bromo(4-methylphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 3-bromo-3-[bromo(4-methylphenyl)methyl]-2H-1-benzopyran-4-one
• Synonyms: 3-bromo-3-[bromo(4-methylphenyl)methyl]chroman-4-one

Database IDs

• MDL Number: MFCD00276157
• PubChem SID: 162069048
• PubChem CID: 2777932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.360097
• LogD (pH = 7.4): 5.360097
• Log P: 5.360097
• Molar Refractivity: 90.0525 cm^3
• Polarizability: 34.499706 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false