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

• ChemBase ID: 56172
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: C1(=O)c2c(C(=O)N1C(C)c1ccccc1)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)C(c1ccccc1)C
• InChI: InChI=1S/C17H13NO4/c1-10(11-5-3-2-4-6-11)18-15(19)13-8-7-12(17(21)22)9-14(13)16(18)20/h2-10H,1H3,(H,21,22)
• InChIKey: ZLRNOMMOXNXUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-(1-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxylic acid
• Synonyms: 1,3-Dioxo-2-(1-phenylethyl)isoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD02905148
• PubChem SID: 162060935
• PubChem CID: 2933658

CALCULATED PROPERTIES

• Acid pKa: 3.5457754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7681045
• LogD (pH = 7.4): -0.6454728
• Log P: 2.7157302
• Molar Refractivity: 80.4991 cm^3
• Polarizability: 29.75614 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false