2-[4-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenoxy]-2-methylpropanoic acid

• ChemBase ID: 79342
• Molecular Formular: C14H11Cl2NO5
• Molecular Mass: 344.14684
• Monoisotopic Mass: 343.00142782
• SMILES: N1(c2ccc(cc2)OC(C(=O)O)(C)C)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C(=O)N(C1=O)c1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C14H11Cl2NO5/c1-14(2,13(20)21)22-8-5-3-7(4-6-8)17-11(18)9(15)10(16)12(17)19/h3-6H,1-2H3,(H,20,21)
• InChIKey: WLMQDVIUVCKVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenoxy]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[4-(3,4-dichloro-2,5-dioxopyrrol-1-yl)phenoxy]-2-methylpropanoic acid
• Synonyms: 2-[4-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenoxy]-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD01569940
• PubChem SID: 162044105
• PubChem CID: 2774989

CALCULATED PROPERTIES

• Acid pKa: 3.2053242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07317556
• LogD (pH = 7.4): -1.0990257
• Log P: 2.3454783
• Molar Refractivity: 79.3633 cm^3
• Polarizability: 30.477768 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true