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

• ChemBase ID: 121262
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: N1(C(=O)C=CC1=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C13H13NO4/c1-17-10-4-3-9(7-11(10)18-2)8-14-12(15)5-6-13(14)16/h3-7H,8H2,1-2H3
• InChIKey: GDFMFLIYTSNOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215615
• PubChem CID: 10586557

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9969037
• LogD (pH = 7.4): 0.9969037
• Log P: 0.9969037
• Molar Refractivity: 65.7871 cm^3
• Polarizability: 24.914423 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true