2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane

C22H23FO3Si — CID 3076501

IUPAC2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc(C23OCC(c4ccc(F)cc4)(CO2)CO3)cc1
InChIInChI=1S/C22H23FO3Si/c1-27(2,3)13-12-17-4-6-19(7-5-17)22-24-14-21(15-25-22,16-26-22)18-8-10-20(23)11-9-18/h4-11H,14-16H2,1-3H3
InChIKeyPUWWALUDNDSLAJ-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.18
Rot. Bonds2

About 2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane

2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane (PubChem CID 3076501) has the molecular formula C22H23FO3Si and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane
PubChem CID3076501
Molecular FormulaC22H23FO3Si
Molecular Weight382.51 g/mol
Exact Mass382.14
IUPAC Name2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc(C23OCC(c4ccc(F)cc4)(CO2)CO3)cc1
InChIInChI=1S/C22H23FO3Si/c1-27(2,3)13-12-17-4-6-19(7-5-17)22-24-14-21(15-25-22,16-26-22)18-8-10-20(23)11-9-18/h4-11H,14-16H2,1-3H3
InChIKeyPUWWALUDNDSLAJ-UHFFFAOYSA-N
XLogP4.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.18
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-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane (CID 3076501) is 2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane is C[Si](C)(C)C#Cc1ccc(C23OCC(c4ccc(F)cc4)(CO2)CO3)cc1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane?
The InChIKey is PUWWALUDNDSLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO3Si/c1-27(2,3)13-12-17-4-6-19(7-5-17)22-24-14-21(15-25-22,16-26-22)18-8-10-20(23)11-9-18/h4-11H,14-16H2,1-3H3.
What are the key properties of 2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane?
2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane has a molecular weight of 382.51 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)-2,6,7-trioxabicyclo[2.2.2]octan-1-yl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 3076501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).