1,3-dioxo-2-[4-(propoxycarbonyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 56216
• Molecular Formular: C19H15NO6
• Molecular Mass: 353.3255
• Monoisotopic Mass: 353.08993721
• SMILES: C1(=O)c2c(C(=O)N1c1ccc(C(=O)OCCC)cc1)ccc(c2)C(=O)O
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C19H15NO6/c1-2-9-26-19(25)11-3-6-13(7-4-11)20-16(21)14-8-5-12(18(23)24)10-15(14)17(20)22/h3-8,10H,2,9H2,1H3,(H,23,24)
• InChIKey: QGDKSFMFDCRKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-[4-(propoxycarbonyl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-[4-(propoxycarbonyl)phenyl]isoindole-5-carboxylic acid
• Synonyms: 1,3-Dioxo-2-[4-(propoxycarbonyl)phenyl]-isoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD12197725
• PubChem SID: 162060979
• PubChem CID: 9539368

CALCULATED PROPERTIES

• Acid pKa: 3.4905245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1146635
• LogD (pH = 7.4): -0.2627464
• Log P: 3.1154478
• Molar Refractivity: 92.5432 cm^3
• Polarizability: 34.594234 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false