4-(furan-2-carbonyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191124
• Molecular Formular: C21H23NO8
• Molecular Mass: 417.40922
• Monoisotopic Mass: 417.1423667
• SMILES: C1(=C(C(=O)N(C1c1cc(c(c(c1)OC)OC)OC)CCOC)O)C(=O)c1occc1
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1cc(OC)c(c(c1)OC)OC)C(=O)c1ccco1)O
• InChI: InChI=1S/C21H23NO8/c1-26-9-7-22-17(12-10-14(27-2)20(29-4)15(11-12)28-3)16(19(24)21(22)25)18(23)13-6-5-8-30-13/h5-6,8,10-11,17,24H,7,9H2,1-4H3
• InChIKey: SNZLLEUBLUFCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-(furan-2-carbonyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164247034
• PubChem CID: 3147556

CALCULATED PROPERTIES

• Acid pKa: 6.164844
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.70789397
• LogD (pH = 7.4): -0.46459514
• Log P: 0.7929305
• Molar Refractivity: 106.9844 cm^3
• Polarizability: 40.804626 Å^3
• Polar Surface Area: 107.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds