7-bromo-8-(4-bromobenzoyl)-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 79963
• Molecular Formular: C16H12Br2O3
• Molecular Mass: 412.07268
• Monoisotopic Mass: 409.91531824
• SMILES: O1c2c(cc(c(c2)C(=O)c2ccc(cc2)Br)Br)OCCC1
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1cc2OCCCOc2cc1Br
• InChI: InChI=1S/C16H12Br2O3/c17-11-4-2-10(3-5-11)16(19)12-8-14-15(9-13(12)18)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2
• InChIKey: UFUGCEORIIOXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-8-(4-bromobenzoyl)-3,4-dihydro-2H-1,5-benzodioxepine
• IUPAC Traditional name: 7-bromo-8-(4-bromobenzoyl)-3,4-dihydro-2H-1,5-benzodioxepine
• Synonyms: (8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)(4-bromophenyl)methanone

Database IDs

• CAS Number: 175136-37-5
• MDL Number: MFCD00218834
• PubChem SID: 162044726
• PubChem CID: 1241415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.543196
• LogD (pH = 7.4): 4.543196
• Log P: 4.543196
• Molar Refractivity: 87.7019 cm^3
• Polarizability: 33.83166 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true