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

• ChemBase ID: 190745
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCCOC)O)C(=O)c1occc1
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccc(cc1)OC)C(=O)c1ccco1)O
• InChI: InChI=1S/C20H21NO6/c1-25-11-4-10-21-17(13-6-8-14(26-2)9-7-13)16(19(23)20(21)24)18(22)15-5-3-12-27-15/h3,5-9,12,17,23H,4,10-11H2,1-2H3
• InChIKey: IIYNCIDPQMRCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246655
• PubChem CID: 3147606

CALCULATED PROPERTIES

• Acid pKa: 6.353209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1112552
• LogD (pH = 7.4): 0.08551821
• Log P: 1.1682328
• Molar Refractivity: 98.9234 cm^3
• Polarizability: 37.538204 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds