3-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxy-9H-xanthen-9-one

• ChemBase ID: 210418
• Molecular Formular: C21H13BrO5
• Molecular Mass: 425.22892
• Monoisotopic Mass: 423.99463552
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)c1ccc(cc1)Br)cccc3
• Canonical SMILES: Brc1ccc(cc1)C(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C21H13BrO5/c22-13-7-5-12(6-8-13)17(24)11-26-14-9-16(23)20-19(10-14)27-18-4-2-1-3-15(18)21(20)25/h1-10,23H,11H2
• InChIKey: VFELUOCMRWUEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 3-[2-(4-bromophenyl)-2-oxoethoxy]-1-hydroxyxanthen-9-one

Database IDs

• PubChem SID: 164266328
• PubChem CID: 5741067

CALCULATED PROPERTIES

• Acid pKa: 9.522158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.149338
• LogD (pH = 7.4): 5.146139
• Log P: 5.149379
• Molar Refractivity: 102.7849 cm^3
• Polarizability: 39.375374 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds