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

• ChemBase ID: 311726
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C15H15NO4/c1-10-7-12(8-17)11(2)16(10)13-3-5-14(6-4-13)20-9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19)
• InChIKey: ZUJFOJPVRRGGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 662154-28-1
• MDL Number: MFCD04208705

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.3742977
• LogD (pH = 7.4): -1.0089103
• Log P: 2.3667014
• Molar Refractivity: 85.2416 cm^3
• Polarizability: 28.608696 Å^3
• Polar Surface Area: 68.53 Å^2
• H Acceptors: 4