2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoic acid

• ChemBase ID: 120560
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(OC(C(=O)O)C)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)OC(C(=O)O)C)C
• InChI: InChI=1S/C16H17NO4/c1-10-8-13(9-18)11(2)17(10)14-4-6-15(7-5-14)21-12(3)16(19)20/h4-9,12H,1-3H3,(H,19,20)
• InChIKey: NNWLCURZXVIPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]propanoic acid
• Synonyms: 2-(4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy)propanoic acid; 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoic acid

Database IDs

• CAS Number: 812642-70-9
• MDL Number: MFCD03848136
• PubChem SID: 162214913
• PubChem CID: 2771926

CALCULATED PROPERTIES

• Acid pKa: 3.5419822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.984187
• LogD (pH = 7.4): -0.4269519
• Log P: 2.9354658
• Molar Refractivity: 89.7355 cm^3
• Polarizability: 30.446445 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true