4-acetyl-3-hydroxy-1-(2-methoxyethyl)-5-(2-methoxyphenyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191433
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: C1(=C(C(=O)N(C1c1c(OC)cccc1)CCOC)O)C(=O)C
• Canonical SMILES: COCCN1C(=O)C(=C(C1c1ccccc1OC)C(=O)C)O
• InChI: InChI=1S/C16H19NO5/c1-10(18)13-14(11-6-4-5-7-12(11)22-3)17(8-9-21-2)16(20)15(13)19/h4-7,14,19H,8-9H2,1-3H3
• InChIKey: DYWGMTRFOZQPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247343
• PubChem CID: 3146715

CALCULATED PROPERTIES

• Acid pKa: 6.98562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6094461
• LogD (pH = 7.4): 0.067870095
• Log P: 0.62341285
• Molar Refractivity: 81.4011 cm^3
• Polarizability: 31.081171 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds