4-{[2-(2-Chloro-4,5-difluorophenyl)-5-oxo(1,3-oxazolin-4-ylidene)]methyl}-2,6-dimethoxyphenyl acetate
Basic information
- CAS
352536-83-5- Standard SMILES
COc1cc(C=C2N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc(OC)c1OC(C)=O- InChIKey
XANROQNXPKPLOY-UHFFFAOYSA-N- Molecular formula
- C20H14ClF2NO6
- Average molar mass
- 437.8 g/mol
- Monoisotopic mass
- 437.0477712
Names & identifiers
- Preferred name
- 4-{[2-(2-Chloro-4,5-difluorophenyl)-5-oxo(1,3-oxazolin-4-ylidene)]methyl}-2,6-dimethoxyphenyl acetate
- IUPAC
- [4-[[2-(2-chloro-4,5-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
- English name
- 4-[(2-(2-chloro-4,5-difluorophenyl)-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-2,6-dimethoxyphenyl acetate
- Molecular formula
- C20H14ClF2NO6
- Molecular weight
- 437.78
Names & synonyms
AKOS024353969ST509803034-{[2-(2-chloro-4,5-difluorophenyl)-5-oxo(1,3-oxazolin-4-ylidene)]methyl}-2,6- dimethoxyphenyl acetate4-[(2-(2-chloro-4,5-difluorophenyl)-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-2,6-dimethoxyphenyl acetate
Database identifiers
- CAS
352536-83-5- PubChem CID
- 4193961
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 83.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 718
Physicochemical properties
- Boiling point
- 497.44 · 497.440±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.428 · 1.428±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.96 · -1.960±0.20(predicted)
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Compound notes
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