2-{2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]ethoxy}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 168550
• Molecular Formular: C18H12N2O6
• Molecular Mass: 352.29768
• Monoisotopic Mass: 352.06953611
• SMILES: c1cccc2c1C(=O)N(C2=O)OCCON1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1N(OCCON2C(=O)c3c(C2=O)cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H12N2O6/c21-15-11-5-1-2-6-12(11)16(22)19(15)25-9-10-26-20-17(23)13-7-3-4-8-14(13)18(20)24/h1-8H,9-10H2
• InChIKey: CDKMESCTNMNHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]ethoxy}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{2-[(1,3-dioxoisoindol-2-yl)oxy]ethoxy}isoindole-1,3-dione
• Synonyms: 2,2'-[1,2-Ethanediylbis(oxy)]bis-1H-isoindole-1,3(2H)-dione; N,N'-(Ethylenedioxy)di-phthalimide

Database IDs

• CAS Number: 6437-67-8
• PubChem SID: 162262682
• PubChem CID: 2249224

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9648792
• LogD (pH = 7.4): 1.9648792
• Log P: 1.9648792
• Molar Refractivity: 89.1544 cm^3
• Polarizability: 32.744144 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E917765

Byproduct of Phthalimide alkylation.

REFERENCES

• Schumann, E., et al.: J. Med. Chem., 7, 329 (1964)