2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate

C19H26ClFO3Si — CID 58618184

IUPAC2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate
SMILESCc1c(Cl)ccc(C#CC(C)(C)OCC(=O)OCC[Si](C)(C)C)c1F
InChIInChI=1S/C19H26ClFO3Si/c1-14-16(20)8-7-15(18(14)21)9-10-19(2,3)24-13-17(22)23-11-12-25(4,5)6/h7-8H,11-13H2,1-6H3
InChIKeyBPUNPNIIIGDTLJ-UHFFFAOYSA-N
MW384.95 g/mol
LogP4.82
Rot. Bonds6

About 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate

2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate (PubChem CID 58618184) has the molecular formula C19H26ClFO3Si and a molecular weight of 384.95 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate
PubChem CID58618184
Molecular FormulaC19H26ClFO3Si
Molecular Weight384.95 g/mol
Exact Mass384.13
IUPAC Name2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate
SMILESCc1c(Cl)ccc(C#CC(C)(C)OCC(=O)OCC[Si](C)(C)C)c1F
InChIInChI=1S/C19H26ClFO3Si/c1-14-16(20)8-7-15(18(14)21)9-10-19(2,3)24-13-17(22)23-11-12-25(4,5)6/h7-8H,11-13H2,1-6H3
InChIKeyBPUNPNIIIGDTLJ-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate?
The IUPAC name of 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate (CID 58618184) is 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate?
The canonical SMILES for 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate is Cc1c(Cl)ccc(C#CC(C)(C)OCC(=O)OCC[Si](C)(C)C)c1F.
What is the InChIKey of 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate?
The InChIKey is BPUNPNIIIGDTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFO3Si/c1-14-16(20)8-7-15(18(14)21)9-10-19(2,3)24-13-17(22)23-11-12-25(4,5)6/h7-8H,11-13H2,1-6H3.
What are the key properties of 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate?
2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate has a molecular weight of 384.95 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate is sourced from PubChem (CID 58618184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).