4,5-Dihydrooxazole-5-one, 4-[4-acetoxy-3-methoxybenzylidene]-2-phenyl-
Basic information
- CAS
18692-68-7- Standard SMILES
COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OC(C)=O- InChIKey
WZSKLTVIGWVEKR-XNTDXEJSSA-N- Molecular formula
- C19H15NO5
- Average molar mass
- 337.3 g/mol
- Monoisotopic mass
- 337.09502258
Overview
See other relationships...
Names & identifiers
- Preferred name
- 4,5-Dihydrooxazole-5-one, 4-[4-acetoxy-3-methoxybenzylidene]-2-phenyl-
- IUPAC
- [2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
- English name
- Acetic acid 2-methoxy-4-(5-oxo-2-phenyl-oxazol-4-ylidenemethyl)-phenyl ester
- Molecular formula
- C19H15NO5
- Molecular weight
- 337.33
Names & synonyms
18692-68-74,5-Dihydrooxazole-5-one, 4-[4-acetoxy-3-methoxybenzylidene]-2-phenyl-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate2-methoxy-4-[(5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-yliden)methyl]phenyl acetateAC1LEZUZSCHEMBL13049347DTXSID50351271WZSKLTVIGWVEKR-XNTDXEJSSA-NAKOS001573494SR-01000553170SR-01000553170-14-[[4-(Acetyloxy)-3-methoxyphenyl]methylene]-2-phenyl-5(4H)-oxazolone
Show more names
GAN-5Levodopa Impurity 65(4H)-Oxazolone, 4-[[4-(acetyloxy)-3-methoxyphenyl]methylene]-2-phenyl-2-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]phenyl acetateAcetic acid 2-methoxy-4-(5-oxo-2-phenyl-oxazol-4-ylidenemethyl)-phenyl ester
2-Methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]phenyl acetate2-Methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]phenyl acetate #
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 74.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 576
Physicochemical properties
- Boiling point
- 463.2 · 463.2±55.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- -0.44 · -0.44±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 319 · H319-H400-H315-H335-H317
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P273-P391-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H319-H400-H315-H335-H317
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P273-P391-P501
Chemistry & industry
Applications
Uses4-[[4-(Acetyloxy)-3-methoxyphenyl]methylene]-2-phenyl-5(4H)-oxazolone is an intermediate used in the synthesis of rac 3-O-Methyl DOPA (M303805), which is an impurity of Levodopa (D533751). A useful marker that can be used to screen for the absense of Aromatic L-amino acid decarboxylase (AADC).
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…