4-acetyl-5-(2,4-dimethoxyphenyl)-3-hydroxy-1-(2-hydroxyethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 192689
• Molecular Formular: C16H19NO6
• Molecular Mass: 321.32516
• Monoisotopic Mass: 321.12123733
• SMILES: C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)CCO)O)C(=O)C
• Canonical SMILES: OCCN1C(=O)C(=C(C1c1ccc(cc1OC)OC)C(=O)C)O
• InChI: InChI=1S/C16H19NO6/c1-9(19)13-14(17(6-7-18)16(21)15(13)20)11-5-4-10(22-2)8-12(11)23-3/h4-5,8,14,18,20H,6-7H2,1-3H3
• InChIKey: BVRGBANQXXGHTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248599
• PubChem CID: 653922

CALCULATED PROPERTIES

• Acid pKa: 6.801607
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.19854344
• LogD (pH = 7.4): -0.87291783
• Log P: -0.17738493
• Molar Refractivity: 83.1131 cm^3
• Polarizability: 31.726528 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds