2,5-dioxopyrrolidin-1-yl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 180877
• Molecular Formular: C25H21NO9
• Molecular Mass: 479.43554
• Monoisotopic Mass: 479.12163126
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)ON1C(=O)CCC1=O)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C25H21NO9/c1-14-24(15-3-6-18-20(11-15)32-10-2-9-31-18)25(30)17-5-4-16(12-19(17)34-14)33-13-23(29)35-26-21(27)7-8-22(26)28/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: ITAXPBWXVUDUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164236787
• PubChem CID: 1747699

CALCULATED PROPERTIES

• Acid pKa: 17.702316
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.8026308
• LogD (pH = 7.4): 1.8026308
• Log P: 1.8026308
• Molar Refractivity: 120.4837 cm^3
• Polarizability: 46.438168 Å^3
• Polar Surface Area: 117.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds