4-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]butanoic acid

• ChemBase ID: 192441
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCCC(=O)O)O)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1N(CCCC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C17H19NO6/c1-10(19)14-15(11-5-7-12(24-2)8-6-11)18(17(23)16(14)22)9-3-4-13(20)21/h5-8,15,22H,3-4,9H2,1-2H3,(H,20,21)
• InChIKey: KVDJNJFVMRWUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]butanoic acid
• IUPAC Traditional name: 4-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid

Database IDs

• PubChem SID: 164248351
• PubChem CID: 2889764

CALCULATED PROPERTIES

• Acid pKa: 4.0623918
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.78991455
• LogD (pH = 7.4): -3.0218213
• Log P: 0.6740456
• Molar Refractivity: 85.8966 cm^3
• Polarizability: 32.78923 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds