6-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid

• ChemBase ID: 192084
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCCCCC(=O)O)O)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1N(CCCCCC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C19H23NO6/c1-12(21)16-17(13-7-9-14(26-2)10-8-13)20(19(25)18(16)24)11-5-3-4-6-15(22)23/h7-10,17,24H,3-6,11H2,1-2H3,(H,22,23)
• InChIKey: FZTIZUDVNRORTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid
• IUPAC Traditional name: 6-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]hexanoic acid

Database IDs

• PubChem SID: 164247994
• PubChem CID: 3798112

CALCULATED PROPERTIES

• Acid pKa: 4.0785418
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.11729078
• LogD (pH = 7.4): -2.0594103
• Log P: 1.563183
• Molar Refractivity: 95.0986 cm^3
• Polarizability: 36.44828 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds