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

• ChemBase ID: 191553
• Molecular Formular: C18H20BrNO5
• Molecular Mass: 410.2591
• Monoisotopic Mass: 409.05248475
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)Br)CCCCCC(=O)O)O)C(=O)C
• Canonical SMILES: OC(=O)CCCCCN1C(c2ccc(cc2)Br)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C18H20BrNO5/c1-11(21)15-16(12-6-8-13(19)9-7-12)20(18(25)17(15)24)10-4-2-3-5-14(22)23/h6-9,16,24H,2-5,10H2,1H3,(H,22,23)
• InChIKey: YJGCWHSTNPAAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247463
• PubChem CID: 3377857

CALCULATED PROPERTIES

• Acid pKa: 4.0631585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0169443
• LogD (pH = 7.4): -1.3812888
• Log P: 2.4896069
• Molar Refractivity: 96.2582 cm^3
• Polarizability: 36.781242 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