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

• ChemBase ID: 190753
• Molecular Formular: C20H21NO7
• Molecular Mass: 387.38324
• Monoisotopic Mass: 387.13180202
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCOC)O)C(=O)c1occc1
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)OC)C(=O)c1ccco1)O
• InChI: InChI=1S/C20H21NO7/c1-25-10-8-21-17(12-6-7-13(26-2)15(11-12)27-3)16(19(23)20(21)24)18(22)14-5-4-9-28-14/h4-7,9,11,17,23H,8,10H2,1-3H3
• InChIKey: CNRJJQSKWXWCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246663
• PubChem CID: 3147551

CALCULATED PROPERTIES

• Acid pKa: 6.220149
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8748987
• LogD (pH = 7.4): -0.2551119
• Log P: 0.95060176
• Molar Refractivity: 100.5212 cm^3
• Polarizability: 38.254025 Å^3
• Polar Surface Area: 98.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds