7-benzoyl-8-bromo-3,4-dihydro-2H-1,5-benzodioxepine

• ChemBase ID: 79964
• Molecular Formular: C16H13BrO3
• Molecular Mass: 333.17662
• Monoisotopic Mass: 332.00480628
• SMILES: O1c2c(cc(c(c2)C(=O)c2ccccc2)Br)OCCC1
• Canonical SMILES: Brc1cc2OCCCOc2cc1C(=O)c1ccccc1
• InChI: InChI=1S/C16H13BrO3/c17-13-10-15-14(19-7-4-8-20-15)9-12(13)16(18)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
• InChIKey: AECNFLAZVMSKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175136-38-6
• MDL Number: MFCD00218835
• PubChem SID: 162044727
• PubChem CID: 726574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7744436
• LogD (pH = 7.4): 3.7744436
• Log P: 3.7744436
• Molar Refractivity: 80.0791 cm^3
• Polarizability: 30.883297 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true