6,8-dibromo-3-(2-oxohexyl)-2H-chromen-2-one

• ChemBase ID: 185351
• Molecular Formular: C15H14Br2O3
• Molecular Mass: 402.07786
• Monoisotopic Mass: 399.93096831
• SMILES: o1c(=O)c(cc2c1c(cc(c2)Br)Br)CC(=O)CCCC
• Canonical SMILES: CCCCC(=O)Cc1cc2cc(Br)cc(c2oc1=O)Br
• InChI: InChI=1S/C15H14Br2O3/c1-2-3-4-12(18)7-10-5-9-6-11(16)8-13(17)14(9)20-15(10)19/h5-6,8H,2-4,7H2,1H3
• InChIKey: BHFXHCHANWNTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-3-(2-oxohexyl)-2H-chromen-2-one
• IUPAC Traditional name: 6,8-dibromo-3-(2-oxohexyl)chromen-2-one

Database IDs

• PubChem SID: 164241261
• PubChem CID: 1794926

CALCULATED PROPERTIES

• Acid pKa: 11.925471
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7600408
• LogD (pH = 7.4): 4.760028
• Log P: 4.7600408
• Molar Refractivity: 84.7977 cm^3
• Polarizability: 32.589916 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds