1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230607
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: N1(C(=O)C=CC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)C=CC2=O)ccc1OC
• InChI: InChI=1S/C14H15NO4/c1-18-11-4-3-10(9-12(11)19-2)7-8-15-13(16)5-6-14(15)17/h3-6,9H,7-8H2,1-2H3
• InChIKey: VTEURHGUCFTVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dione
• Synonyms: 1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-pyrrole-2,5-dione

Database IDs

• CAS Number: 37597-19-6
• MDL Number: MFCD00087257
• PubChem SID: 164286517
• PubChem CID: 282938

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2855649
• LogD (pH = 7.4): 1.2855649
• Log P: 1.2855649
• Molar Refractivity: 70.5421 cm^3
• Polarizability: 26.749763 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%