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

• ChemBase ID: 192086
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)CCCCCC(=O)O)O)C(=O)C
• Canonical SMILES: OC(=O)CCCCCN1C(c2ccccc2)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C18H21NO5/c1-12(20)15-16(13-8-4-2-5-9-13)19(18(24)17(15)23)11-7-3-6-10-14(21)22/h2,4-5,8-9,16,23H,3,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: IINIQSYJRNTYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247996
• PubChem CID: 3280877

CALCULATED PROPERTIES

• Acid pKa: 4.088722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2879235
• LogD (pH = 7.4): -1.802118
• Log P: 1.7208542
• Molar Refractivity: 88.6354 cm^3
• Polarizability: 33.90591 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds