1-[2-(4-methoxyphenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230610
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: N1(C(=O)C=CC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C13H13NO3/c1-17-11-4-2-10(3-5-11)8-9-14-12(15)6-7-13(14)16/h2-7H,8-9H2,1H3
• InChIKey: AXKRZHUMKQPDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
• Synonyms: 1-[2-(4-Methoxy-phenyl)-ethyl]-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD03966916
• PubChem SID: 164286520
• PubChem CID: 2392392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4432362
• LogD (pH = 7.4): 1.4432362
• Log P: 1.4432362
• Molar Refractivity: 64.0789 cm^3
• Polarizability: 24.212507 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.836

Product Information

• Purity: 95%