3-bromo-3-[bromo(4-chlorophenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 81930
• Molecular Formular: C16H11Br2ClO2
• Molecular Mass: 430.51834
• Monoisotopic Mass: 427.88143127
• SMILES: O1CC(C(=O)c2ccccc12)(C(c1ccc(cc1)Cl)Br)Br
• Canonical SMILES: Clc1ccc(cc1)C(C1(Br)COc2c(C1=O)cccc2)Br
• InChI: InChI=1S/C16H11Br2ClO2/c17-14(10-5-7-11(19)8-6-10)16(18)9-21-13-4-2-1-3-12(13)15(16)20/h1-8,14H,9H2
• InChIKey: PRYGAJKLOMAOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-3-[bromo(4-chlorophenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 3-bromo-3-[bromo(4-chlorophenyl)methyl]-2H-1-benzopyran-4-one
• Synonyms: 3-bromo-3-[bromo(4-chlorophenyl)methyl]chroman-4-one

Database IDs

• MDL Number: MFCD00276158
• PubChem SID: 162069049
• PubChem CID: 2777934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4507203
• LogD (pH = 7.4): 5.4507203
• Log P: 5.4507203
• Molar Refractivity: 89.8161 cm^3
• Polarizability: 34.732937 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false