4-oxo-3-(2,4,6-tribromophenoxy)-4H-chromen-7-yl acetate

• ChemBase ID: 183121
• Molecular Formular: C17H9Br3O5
• Molecular Mass: 532.96236
• Monoisotopic Mass: 529.80000939
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)Oc1c(cc(cc1Br)Br)Br
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C17H9Br3O5/c1-8(21)24-10-2-3-11-14(6-10)23-7-15(16(11)22)25-17-12(19)4-9(18)5-13(17)20/h2-7H,1H3
• InChIKey: IMQLVRDLQQFFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-(2,4,6-tribromophenoxy)-4H-chromen-7-yl acetate
• IUPAC Traditional name: 4-oxo-3-(2,4,6-tribromophenoxy)chromen-7-yl acetate

Database IDs

• PubChem SID: 164239031
• PubChem CID: 1760983

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1400275
• LogD (pH = 7.4): 5.1400275
• Log P: 5.1400275
• Molar Refractivity: 101.5162 cm^3
• Polarizability: 39.26467 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds