3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]prop-2-enoic acid

• ChemBase ID: 86133
• Molecular Formular: C13H9Cl2NO3
• Molecular Mass: 298.12146
• Monoisotopic Mass: 296.99594851
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H9Cl2NO3/c1-7-8(5-6-11(17)18)13(16-19-7)12-9(14)3-2-4-10(12)15/h2-6H,1H3,(H,17,18)
• InChIKey: GPJWELSOIHCHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]prop-2-enoic acid
• Synonyms: 3-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD00179441
• PubChem SID: 162073249
• PubChem CID: 5712501

CALCULATED PROPERTIES

• Acid pKa: 3.8013573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2404017
• LogD (pH = 7.4): 0.6795659
• Log P: 3.941358
• Molar Refractivity: 74.0254 cm^3
• Polarizability: 28.713116 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true