7-(acetyloxy)-3-(4-bromophenoxy)-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 180936
• Molecular Formular: C19H13BrO7
• Molecular Mass: 433.20632
• Monoisotopic Mass: 431.98446476
• SMILES: c12c(=O)c(coc1cc(cc2OC(=O)C)OC(=O)C)Oc1ccc(Br)cc1
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(co2)Oc1ccc(cc1)Br
• InChI: InChI=1S/C19H13BrO7/c1-10(21)25-14-7-15-18(16(8-14)26-11(2)22)19(23)17(9-24-15)27-13-5-3-12(20)4-6-13/h3-9H,1-2H3
• InChIKey: GLQCMLBZMWQSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-3-(4-bromophenoxy)-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-3-(4-bromophenoxy)-4-oxochromen-5-yl acetate

Database IDs

• PubChem SID: 164236846
• PubChem CID: 1212521

CALCULATED PROPERTIES

• Log P: 3.2097833
• Molar Refractivity: 97.403 cm^3
• Polarizability: 37.699593 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2097833
• LogD (pH = 7.4): 3.2097833

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds