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

• ChemBase ID: 189812
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCCCCC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N(CCCCCC(=O)O)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C24H25NO6/c1-31-18-13-11-16(12-14-18)21-20(22(28)17-8-4-2-5-9-17)23(29)24(30)25(21)15-7-3-6-10-19(26)27/h2,4-5,8-9,11-14,21,29H,3,6-7,10,15H2,1H3,(H,26,27)
• InChIKey: SMSUXIQJIGEJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245722
• PubChem CID: 6614949

CALCULATED PROPERTIES

• Acid pKa: 4.078381
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5384574
• LogD (pH = 7.4): -0.71379346
• Log P: 2.9877965
• Molar Refractivity: 115.3646 cm^3
• Polarizability: 44.137302 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds