6-bromo-7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 79982
• Molecular Formular: C15H10Br2O3
• Molecular Mass: 398.0461
• Monoisotopic Mass: 395.89966818
• SMILES: O1c2c(cc(c(c2)C(=O)c2ccc(cc2)Br)Br)OCC1
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1cc2OCCOc2cc1Br
• InChI: InChI=1S/C15H10Br2O3/c16-10-3-1-9(2-4-10)15(18)11-7-13-14(8-12(11)17)20-6-5-19-13/h1-4,7-8H,5-6H2
• InChIKey: LDEWYYUQJRXQRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-bromo-7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: (7-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)(4-bromophenyl)methanone

Database IDs

• CAS Number: 175136-40-0
• MDL Number: MFCD00218916
• PubChem SID: 162044745
• PubChem CID: 1241417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.483237
• LogD (pH = 7.4): 4.483237
• Log P: 4.483237
• Molar Refractivity: 82.8365 cm^3
• Polarizability: 32.02673 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true