2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]-N,N-dimethylacetamide

• ChemBase ID: 214673
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)N(C)C)cccc3
• Canonical SMILES: O=C(N(C)C)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C17H15NO5/c1-18(2)15(20)9-22-10-7-12(19)16-14(8-10)23-13-6-4-3-5-11(13)17(16)21/h3-8,19H,9H2,1-2H3
• InChIKey: ZCHGWJKYJGFEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1-hydroxy-9-oxoxanthen-3-yl)oxy]-N,N-dimethylacetamide

Database IDs

• PubChem SID: 164270583
• PubChem CID: 6236271

CALCULATED PROPERTIES

• Acid pKa: 9.520739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2667553
• LogD (pH = 7.4): 2.2635467
• Log P: 2.2667964
• Molar Refractivity: 82.9606 cm^3
• Polarizability: 31.86699 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds