4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one

C21H21NO2Si — CID 102232575

IUPAC4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one
SMILESC[Si](C)(C)C#CC1(Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C21H21NO2Si/c1-25(2,3)15-14-21(16-17-10-6-4-7-11-17)20(23)24-19(22-21)18-12-8-5-9-13-18/h4-13H,16H2,1-3H3
InChIKeyPNCYDWKQHKRMEZ-UHFFFAOYSA-N
MW347.49 g/mol
LogP3.85
Rot. Bonds3

About 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one

4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one (PubChem CID 102232575) has the molecular formula C21H21NO2Si and a molecular weight of 347.49 g/mol. Its IUPAC name is 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one
PubChem CID102232575
Molecular FormulaC21H21NO2Si
Molecular Weight347.49 g/mol
Exact Mass347.13
IUPAC Name4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one
SMILESC[Si](C)(C)C#CC1(Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C21H21NO2Si/c1-25(2,3)15-14-21(16-17-10-6-4-7-11-17)20(23)24-19(22-21)18-12-8-5-9-13-18/h4-13H,16H2,1-3H3
InChIKeyPNCYDWKQHKRMEZ-UHFFFAOYSA-N
XLogP3.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-4-(iodomethyl)-2-phenyl-1,3-oxazol-5-one
CID 11784124
(4R)-4-benzyl-2-(4-bromophenyl)-4-methyl-1,3-oxazol-5-one
CID 165350179
(4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one
CID 90183213
4-(2-fluoroprop-2-enyl)-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 101412232
3-(4-methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)propanenitrile
CID 13177925
methyl (3R)-3-[(4S)-4-benzyl-5-oxo-2-phenyl-1,3-oxazol-4-yl]-3-phenylpropanoate
CID 122221428
(4S)-4-benzyl-2-(3,5-dinitrophenyl)-4-ethyl-1,3-oxazol-5-one
CID 54401619
(4R)-4-benzyl-2-(4-methylphenyl)-4-[(1S)-3-oxocyclohexyl]-1,3-oxazol-5-one
CID 132578232
4-chloro-2-phenyl-4-propanoyl-1,3-oxazol-5-one
CID 13223327
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
CID 10013127
(4S)-4-methyl-4-(3-methylbut-2-enyl)-2-phenyl-1,3-oxazol-5-one
CID 100997260
(4R)-4-benzyl-4-[(1R)-3-oxo-3-phenyl-1-(4-phenylphenyl)propyl]-2-phenyl-1,3-oxazol-5-one
CID 135006221

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one?
The IUPAC name of 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one (CID 102232575) is 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one is C[Si](C)(C)C#CC1(Cc2ccccc2)N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one?
The InChIKey is PNCYDWKQHKRMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2Si/c1-25(2,3)15-14-21(16-17-10-6-4-7-11-17)20(23)24-19(22-21)18-12-8-5-9-13-18/h4-13H,16H2,1-3H3.
What are the key properties of 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one?
4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one has a molecular weight of 347.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-phenyl-4-(2-trimethylsilylethynyl)-1,3-oxazol-5-one is sourced from PubChem (CID 102232575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).