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

• ChemBase ID: 190362
• Molecular Formular: C20H25NO7
• Molecular Mass: 391.415
• Monoisotopic Mass: 391.16310215
• SMILES: C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)CCCCCC(=O)O)O)C(=O)C
• Canonical SMILES: COc1cc(OC)ccc1C1N(CCCCCC(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C20H25NO7/c1-12(22)17-18(14-9-8-13(27-2)11-15(14)28-3)21(20(26)19(17)25)10-6-4-5-7-16(23)24/h8-9,11,18,25H,4-7,10H2,1-3H3,(H,23,24)
• InChIKey: OGAKEOQWGPMAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246272
• PubChem CID: 3743332

CALCULATED PROPERTIES

• Acid pKa: 3.9526875
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.16474542
• LogD (pH = 7.4): -2.3737307
• Log P: 1.4055116
• Molar Refractivity: 101.5618 cm^3
• Polarizability: 38.994698 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds