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

• ChemBase ID: 192702
• Molecular Formular: C20H21NO7
• Molecular Mass: 387.38324
• Monoisotopic Mass: 387.13180202
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCOC)O)C(=O)c1occc1
• Canonical SMILES: COCCCN1C(=O)C(=C(C1c1ccc(c(c1)OC)O)C(=O)c1ccco1)O
• InChI: InChI=1S/C20H21NO7/c1-26-9-4-8-21-17(12-6-7-13(22)15(11-12)27-2)16(19(24)20(21)25)18(23)14-5-3-10-28-14/h3,5-7,10-11,17,22,24H,4,8-9H2,1-2H3
• InChIKey: LQNIKIMHRKNXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248612
• PubChem CID: 3147617

CALCULATED PROPERTIES

• Acid pKa: 6.2345285
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7912233
• LogD (pH = 7.4): -0.32884434
• Log P: 0.8646674
• Molar Refractivity: 100.9043 cm^3
• Polarizability: 38.185574 Å^3
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds