methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate

• ChemBase ID: 100662
• Molecular Formular: C15H14ClFN2O3
• Molecular Mass: 324.7346632
• Monoisotopic Mass: 324.06769822
• SMILES: o1c(c(c(n1)c1c(cccc1F)Cl)C(=O)OC)/C=C\N(C)C
• Canonical SMILES: COC(=O)c1c(/C=C\N(C)C)onc1c1c(F)cccc1Cl
• InChI: InChI=1S/C15H14ClFN2O3/c1-19(2)8-7-11-13(15(20)21-3)14(18-22-11)12-9(16)5-4-6-10(12)17/h4-8H,1-3H3
• InChIKey: GQJJMEASJGFUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate
• Synonyms: Methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethenyl]isoxazole-4-carboxylate; Methyl 3-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)vinyl]isoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD00127467
• PubChem SID: 162087752
• PubChem CID: 66485622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4930506
• LogD (pH = 7.4): 3.3318026
• Log P: 3.3658285
• Molar Refractivity: 82.579 cm^3
• Polarizability: 31.63954 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Irritant