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

• ChemBase ID: 190153
• Molecular Formular: C26H29NO8
• Molecular Mass: 483.51036
• Monoisotopic Mass: 483.18931689
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCCCCC(=O)O)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCCCCC(=O)O)C(=O)C(=C1C(=O)c1ccc(cc1)OC)O
• InChI: InChI=1S/C26H29NO8/c1-33-18-11-8-16(9-12-18)24(30)22-23(17-10-13-19(34-2)20(15-17)35-3)27(26(32)25(22)31)14-6-4-5-7-21(28)29/h8-13,15,23,31H,4-7,14H2,1-3H3,(H,28,29)
• InChIKey: AKBIGYBDXLJRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246063
• PubChem CID: 5345222

CALCULATED PROPERTIES

• Acid pKa: 4.0444775
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.1838053
• LogD (pH = 7.4): -1.179057
• Log P: 2.6724539
• Molar Refractivity: 128.291 cm^3
• Polarizability: 49.21438 Å^3
• Polar Surface Area: 122.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds