2-(4-ethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 231275
• Molecular Formular: C17H13NO5
• Molecular Mass: 311.28882
• Monoisotopic Mass: 311.07937252
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C17H13NO5/c1-2-23-12-6-4-11(5-7-12)18-15(19)13-8-3-10(17(21)22)9-14(13)16(18)20/h3-9H,2H2,1H3,(H,21,22)
• InChIKey: FZYOJDVYADHXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(4-Ethoxy-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD01062847
• PubChem SID: 164287185
• PubChem CID: 867582

CALCULATED PROPERTIES

• Acid pKa: 3.4905367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43100414
• LogD (pH = 7.4): -0.9464136
• Log P: 2.4317772
• Molar Refractivity: 82.4571 cm^3
• Polarizability: 30.824118 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 2.963

Product Information

• Purity: 95%