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

• ChemBase ID: 61258
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: N1(C(=O)C=CC1=O)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-15-10-11-16(19)17(15)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-11H
• InChIKey: VAYJAEOCYWSGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-phenoxyphenyl)pyrrole-2,5-dione
• Synonyms: 1-(4-Phenoxyphenyl)-1H-pyrrole-2,5-dione; 1-(4-Phenoxy-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 69422-82-8
• MDL Number: MFCD00022577
• PubChem SID: 162026999
• PubChem CID: 555841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.746018
• LogD (pH = 7.4): 2.7460186
• Log P: 2.746019
• Molar Refractivity: 74.2665 cm^3
• Polarizability: 28.311563 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.247

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%