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

• ChemBase ID: 209245
• Molecular Formular: C22H16O5
• Molecular Mass: 360.35944
• Monoisotopic Mass: 360.09977361
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)c1ccc(cc1)C)cccc3
• Canonical SMILES: Cc1ccc(cc1)C(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C22H16O5/c1-13-6-8-14(9-7-13)18(24)12-26-15-10-17(23)21-20(11-15)27-19-5-3-2-4-16(19)22(21)25/h2-11,23H,12H2,1H3
• InChIKey: HZHMMZSVKYTRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265155
• PubChem CID: 6216713

CALCULATED PROPERTIES

• Acid pKa: 9.522158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8940063
• LogD (pH = 7.4): 4.890808
• Log P: 4.8940473
• Molar Refractivity: 100.2033 cm^3
• Polarizability: 38.355423 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds