3-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid

• ChemBase ID: 191889
• Molecular Formular: C28H23NO7
• Molecular Mass: 485.48472
• Monoisotopic Mass: 485.14745208
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)c1cc(C(=O)O)ccc1)O)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1N(c2cccc(c2)C(=O)O)C(=O)C(=C1C(=O)/C=C/c1ccccc1)O
• InChI: InChI=1S/C28H23NO7/c1-35-22-14-12-18(16-23(22)36-2)25-24(21(30)13-11-17-7-4-3-5-8-17)26(31)27(32)29(25)20-10-6-9-19(15-20)28(33)34/h3-16,25,31H,1-2H3,(H,33,34)/b13-11+
• InChIKey: DBQPLZZVZIOYBC-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenylprop-2-enoyl]-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-[(2E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic acid

Database IDs

• PubChem SID: 164247799
• PubChem CID: 5762061

CALCULATED PROPERTIES

• Acid pKa: 3.7625847
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5047071
• LogD (pH = 7.4): -1.8489513
• Log P: 4.1876903
• Molar Refractivity: 134.2708 cm^3
• Polarizability: 50.52866 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds