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

• ChemBase ID: 81928
• Molecular Formular: C16H12Br2O2
• Molecular Mass: 396.07328
• Monoisotopic Mass: 393.92040362
• SMILES: O1CC(C(=O)c2ccccc12)(C(c1ccccc1)Br)Br
• Canonical SMILES: BrC(C1(Br)COc2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C16H12Br2O2/c17-14(11-6-2-1-3-7-11)16(18)10-20-13-9-5-4-8-12(13)15(16)19/h1-9,14H,10H2
• InChIKey: BPVJJSBPBXRROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276156
• PubChem SID: 162069047
• PubChem CID: 2777931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.846676
• LogD (pH = 7.4): 4.846676
• Log P: 4.846676
• Molar Refractivity: 85.0113 cm^3
• Polarizability: 32.760273 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true