2-methyl-1-[4-(morpholin-4-yl)phenyl]-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 74184
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: n1(c2ccc(cc2)N2CCOCC2)c(cc(c1C)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1ccc(cc1)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-16-20(22(25)26)15-21(17-5-3-2-4-6-17)24(16)19-9-7-18(8-10-19)23-11-13-27-14-12-23/h2-10,15H,11-14H2,1H3,(H,25,26)
• InChIKey: JLTNBHOVGYOYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(morpholin-4-yl)phenyl]-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-[4-(morpholin-4-yl)phenyl]-5-phenylpyrrole-3-carboxylic acid
• Synonyms: 2-Methyl-1-(4-morpholinophenyl)-5-phenylpyrrole-3-carboxylic acid 95+%

Database IDs

• MDL Number: MFCD01567238
• PubChem SID: 162039103
• PubChem CID: 2736903

CALCULATED PROPERTIES

• Acid pKa: 3.4489002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3449967
• LogD (pH = 7.4): -0.056427196
• Log P: 3.1501775
• Molar Refractivity: 116.7331 cm^3
• Polarizability: 41.826023 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-255°C

Safety Information

• Storage Warning: Irritant