3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}prop-2-enoic acid

• ChemBase ID: 269194
• Molecular Formular: C16H15F2NO3
• Molecular Mass: 307.2920064
• Monoisotopic Mass: 307.10199979
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C16H15F2NO3/c1-10-9-12(3-8-15(20)21)11(2)19(10)13-4-6-14(7-5-13)22-16(17)18/h3-9,16H,1-2H3,(H,20,21)
• InChIKey: PTLRMJXQIFVVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}prop-2-enoic acid
• IUPAC Traditional name: 3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl}prop-2-enoic acid
• Synonyms: 3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}prop-2-enoic acid

Database IDs

• MDL Number: MFCD08445045
• PubChem SID: 164325104
• PubChem CID: 16228467

CALCULATED PROPERTIES

• Acid pKa: 4.7499714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7262025
• LogD (pH = 7.4): 0.93446666
• Log P: 3.5468
• Molar Refractivity: 89.5838 cm^3
• Polarizability: 29.671555 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.941

Product Information

• Purity: 95%