3-(4-methoxyphenyl)-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 34576
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: O1C(=O)C(=CC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=CC(=O)OC1=O
• InChI: InChI=1S/C11H8O4/c1-14-8-4-2-7(3-5-8)9-6-10(12)15-11(9)13/h2-6H,1H3
• InChIKey: SFKJHFOLVWLLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-(4-methoxyphenyl)furan-2,5-dione
• Synonyms: 3-(4-Methoxyphenyl)furan-2,5-dione

Database IDs

• MDL Number: MFCD00974742
• PubChem SID: 160997883
• PubChem CID: 583401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0703409
• LogD (pH = 7.4): 2.0703409
• Log P: 2.0703409
• Molar Refractivity: 52.3169 cm^3
• Polarizability: 20.174505 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false