1-{2-[(1-hydroxy-7-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetyl}imidazolidin-2-one

• ChemBase ID: 224611
• Molecular Formular: C19H16N2O7
• Molecular Mass: 384.33954
• Monoisotopic Mass: 384.09575086
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)N1C(=O)NCC1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)OCC(=O)N1CCNC1=O
• InChI: InChI=1S/C19H16N2O7/c1-26-10-2-3-14-12(6-10)18(24)17-13(22)7-11(8-15(17)28-14)27-9-16(23)21-5-4-20-19(21)25/h2-3,6-8,22H,4-5,9H2,1H3,(H,20,25)
• InChIKey: WNGZBYMBFQUCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-hydroxy-7-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-[(1-hydroxy-7-methoxy-9-oxoxanthen-3-yl)oxy]acetyl}imidazolidin-2-one

Database IDs

• PubChem SID: 164280521
• PubChem CID: 52905134

CALCULATED PROPERTIES

• Acid pKa: 9.514892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5926214
• LogD (pH = 7.4): 1.5893694
• Log P: 1.592663
• Molar Refractivity: 95.6974 cm^3
• Polarizability: 36.806183 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds