1-(4-propoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 232144
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: N1(C(=O)C=CC1=O)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C13H13NO3/c1-2-9-17-11-5-3-10(4-6-11)14-12(15)7-8-13(14)16/h3-8H,2,9H2,1H3
• InChIKey: OVDHKYNXUCBNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-propoxyphenyl)pyrrole-2,5-dione
• Synonyms: 1-(4-propoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• PubChem SID: 164288054
• PubChem CID: 605191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9673897
• LogD (pH = 7.4): 1.9673907
• Log P: 1.9673907
• Molar Refractivity: 63.7615 cm^3
• Polarizability: 24.194921 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%