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

• ChemBase ID: 79635
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: O1c2c(ccc(c2)C(=O)c2ccccc2)OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCCO2)c1ccccc1
• InChI: InChI=1S/C16H14O3/c17-16(12-5-2-1-3-6-12)13-7-8-14-15(11-13)19-10-4-9-18-14/h1-3,5-8,11H,4,9-10H2
• InChIKey: ATBWIKKKUXNBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147644-07-3
• MDL Number: MFCD00114699
• PubChem SID: 162044398
• PubChem CID: 725817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.005691
• LogD (pH = 7.4): 3.005691
• Log P: 3.005691
• Molar Refractivity: 72.4563 cm^3
• Polarizability: 28.124313 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true