4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one

C16H20ClFO2Si — CID 69154380

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one
SMILESCC(C)(C)[Si](C)(C)OCC#CC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H20ClFO2Si/c1-16(2,3)21(4,5)20-10-6-7-15(19)13-9-8-12(18)11-14(13)17/h8-9,11H,10H2,1-5H3
InChIKeyQGMQBGATNYZNSW-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.69
Rot. Bonds3

About 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one

4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one (PubChem CID 69154380) has the molecular formula C16H20ClFO2Si and a molecular weight of 326.87 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one
PubChem CID69154380
Molecular FormulaC16H20ClFO2Si
Molecular Weight326.87 g/mol
Exact Mass326.09
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one
SMILESCC(C)(C)[Si](C)(C)OCC#CC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C16H20ClFO2Si/c1-16(2,3)21(4,5)20-10-6-7-15(19)13-9-8-12(18)11-14(13)17/h8-9,11H,10H2,1-5H3
InChIKeyQGMQBGATNYZNSW-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
CID 146009446
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024568
1-(2-chloro-4-fluorophenyl)hex-4-yn-1-one
CID 104803171
1-(2-chloro-4-fluorophenyl)-2-propan-2-yloxyethanone
CID 79567975
1-(2-chloro-4-fluorophenyl)-3-methylbut-3-en-1-one
CID 79178672
3-(2-bromo-4-chlorophenyl)prop-2-ynoxy-tert-butyl-dimethylsilane
CID 155571683
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]acetate
CID 6469574
methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate
CID 151760274
2-(tert-butylamino)-1-(2-chloro-5-fluorophenyl)ethanone
CID 105396510
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]-2-methylpropanoate
CID 30876006

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one (CID 69154380) is 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one is CC(C)(C)[Si](C)(C)OCC#CC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one?
The InChIKey is QGMQBGATNYZNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFO2Si/c1-16(2,3)21(4,5)20-10-6-7-15(19)13-9-8-12(18)11-14(13)17/h8-9,11H,10H2,1-5H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one has a molecular weight of 326.87 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-chloro-4-fluorophenyl)but-2-yn-1-one is sourced from PubChem (CID 69154380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).