2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-2,4-dihydro-1,3-dioxin-4-one

• ChemBase ID: 84947
• Molecular Formular: C18H15BrO3
• Molecular Mass: 359.2139
• Monoisotopic Mass: 358.02045634
• SMILES: O1C(=CC(=O)OC1(c1ccccc1)CBr)c1ccc(cc1)C
• Canonical SMILES: BrCC1(OC(=O)C=C(O1)c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C18H15BrO3/c1-13-7-9-14(10-8-13)16-11-17(20)22-18(12-19,21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3
• InChIKey: RHHCEDPJAOFKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-2,4-dihydro-1,3-dioxin-4-one
• IUPAC Traditional name: 2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-1,3-dioxin-4-one
• Synonyms: 2-(bromomethyl)-6-(4-methylphenyl)-2-phenyl-4H-1,3-dioxin-4-one

Database IDs

• MDL Number: MFCD00220219
• PubChem SID: 162072063
• PubChem CID: 2795007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.351134
• LogD (pH = 7.4): 5.351134
• Log P: 5.351134
• Molar Refractivity: 89.3293 cm^3
• Polarizability: 34.069054 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false