ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate

C22H27FO3Si — CID 10643894

IUPACethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H27FO3Si/c1-5-25-21(24)20(23)16-17-26-27(22(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-16H,5,17H2,1-4H3/b20-16+
InChIKeyFTKHZZHQNCIRSV-CAPFRKAQSA-N
MW386.54 g/mol
LogP3.98
Rot. Bonds7

About ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate

ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate (PubChem CID 10643894) has the molecular formula C22H27FO3Si and a molecular weight of 386.54 g/mol. Its IUPAC name is ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate
PubChem CID10643894
Molecular FormulaC22H27FO3Si
Molecular Weight386.54 g/mol
Exact Mass386.17
IUPAC Nameethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H27FO3Si/c1-5-25-21(24)20(23)16-17-26-27(22(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-16H,5,17H2,1-4H3/b20-16+
InChIKeyFTKHZZHQNCIRSV-CAPFRKAQSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate?
The IUPAC name of ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate (CID 10643894) is ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate is CCOC(=O)/C(F)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate?
The InChIKey is FTKHZZHQNCIRSV-CAPFRKAQSA-N. The full InChI is InChI=1S/C22H27FO3Si/c1-5-25-21(24)20(23)16-17-26-27(22(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-16H,5,17H2,1-4H3/b20-16+.
What are the key properties of ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate?
ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate has a molecular weight of 386.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-enoate is sourced from PubChem (CID 10643894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).