3-[3-(ethoxycarbonyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrrol-1-yl]propanoic acid

• ChemBase ID: 35203
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: c1(c(n(c(c1)c1ccc(cc1)OC)CCC(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)CCC(=O)O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21NO5/c1-4-24-18(22)15-11-16(13-5-7-14(23-3)8-6-13)19(12(15)2)10-9-17(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
• InChIKey: WMVUJDSVGSAIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(ethoxycarbonyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrrol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(ethoxycarbonyl)-5-(4-methoxyphenyl)-2-methylpyrrol-1-yl]propanoic acid
• Synonyms: 3-[3-(Ethoxycarbonyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrrol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD12027253
• PubChem SID: 160998510
• PubChem CID: 15890408

CALCULATED PROPERTIES

• Acid pKa: 3.9849274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4372454
• LogD (pH = 7.4): -0.20644793
• Log P: 2.9612036
• Molar Refractivity: 89.898 cm^3
• Polarizability: 35.555058 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false