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

• ChemBase ID: 191394
• Molecular Formular: C18H21NO7
• Molecular Mass: 363.36184
• Monoisotopic Mass: 363.13180202
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCCC(=O)O)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCCC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C18H21NO7/c1-10(20)15-16(11-6-7-12(25-2)13(9-11)26-3)19(18(24)17(15)23)8-4-5-14(21)22/h6-7,9,16,23H,4-5,8H2,1-3H3,(H,21,22)
• InChIKey: BRIZTIAFIXCVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247304
• PubChem CID: 3659890

CALCULATED PROPERTIES

• Acid pKa: 3.8095407
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1951348
• LogD (pH = 7.4): -3.3972018
• Log P: 0.51637435
• Molar Refractivity: 92.3598 cm^3
• Polarizability: 35.340942 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds