2-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 798016
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: c1ccc2C(=O)N(C(=O)c2c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H11NO3/c1-19-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3
• InChIKey: ZETLVSOYHDFNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-methoxyphenyl)isoindole-1,3-dione
• Synonyms: 2-(4-Methoxy-phenyl)-isoindole-1,3-dione

Database IDs

• CAS Number: 2142-04-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4173863
• LogD (pH = 7.4): 2.4173863
• Log P: 2.4173863
• Molar Refractivity: 70.4523 cm^3
• Polarizability: 26.608103 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%