methyl 4-{[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]methyl}benzoate

• ChemBase ID: 42045
• Molecular Formular: C17H13NO5
• Molecular Mass: 311.28882
• Monoisotopic Mass: 311.07937252
• SMILES: N1(C(=O)c2c(C1=O)cccc2)OCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CON1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H13NO5/c1-22-17(21)12-8-6-11(7-9-12)10-23-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3
• InChIKey: WDWPUOCISOEHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(1,3-dioxoisoindol-2-yl)oxy]methyl}benzoate
• Synonyms: Methyl 4-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]methyl}benzenecarboxylate

Database IDs

• MDL Number: MFCD00172629
• PubChem SID: 162046808
• PubChem CID: 2764237

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.796152
• LogD (pH = 7.4): 2.796152
• Log P: 2.796152
• Molar Refractivity: 82.1996 cm^3
• Polarizability: 30.719961 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%