propyl 2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate

• ChemBase ID: 37014
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c1cc(cc2c1C(=O)N(C2=O)c1ccc(cc1)C)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H17NO4/c1-3-10-24-19(23)13-6-9-15-16(11-13)18(22)20(17(15)21)14-7-4-12(2)5-8-14/h4-9,11H,3,10H2,1-2H3
• InChIKey: IVCCHSASNFDWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
• IUPAC Traditional name: propyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
• Synonyms: Propyl 2-(4-methylphenyl)-1,3-dioxoisoindoline-5-carboxylate

Database IDs

• MDL Number: MFCD00387029
• PubChem SID: 161000321
• PubChem CID: 3096565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9712863
• LogD (pH = 7.4): 3.9712863
• Log P: 3.9712863
• Molar Refractivity: 90.3282 cm^3
• Polarizability: 33.96433 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false