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

• ChemBase ID: 192311
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CC(=O)O)O)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1N(CC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C15H15NO6/c1-8(17)12-13(9-3-5-10(22-2)6-4-9)16(7-11(18)19)15(21)14(12)20/h3-6,13,20H,7H2,1-2H3,(H,18,19)
• InChIKey: LQHLXOBIIJVCHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248221
• PubChem CID: 2868858

CALCULATED PROPERTIES

• Acid pKa: 3.3722982
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9840744
• LogD (pH = 7.4): -3.910681
• Log P: 0.14837165
• Molar Refractivity: 76.4422 cm^3
• Polarizability: 29.13718 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds