tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane

C27H35F3O3Si — CID 171813177

IUPACtert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OC/C(=C/COC1CCCCO1)CC(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35F3O3Si/c1-26(2,3)34(23-12-6-4-7-13-23,24-14-8-5-9-15-24)33-21-22(20-27(28,29)30)17-19-32-25-16-10-11-18-31-25/h4-9,12-15,17,25H,10-11,16,18-21H2,1-3H3/b22-17+
InChIKeyBPNFKSJHMFLFEZ-OQKWZONESA-N
MW492.65 g/mol
LogP5.99
Rot. Bonds9

About tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane

tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane (PubChem CID 171813177) has the molecular formula C27H35F3O3Si and a molecular weight of 492.65 g/mol. Its IUPAC name is tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane
PubChem CID171813177
Molecular FormulaC27H35F3O3Si
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Nametert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OC/C(=C/COC1CCCCO1)CC(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H35F3O3Si/c1-26(2,3)34(23-12-6-4-7-13-23,24-14-8-5-9-15-24)33-21-22(20-27(28,29)30)17-19-32-25-16-10-11-18-31-25/h4-9,12-15,17,25H,10-11,16,18-21H2,1-3H3/b22-17+
InChIKeyBPNFKSJHMFLFEZ-OQKWZONESA-N
XLogP5.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane (CID 171813177) is tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane is CC(C)(C)[Si](OC/C(=C/COC1CCCCO1)CC(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane?
The InChIKey is BPNFKSJHMFLFEZ-OQKWZONESA-N. The full InChI is InChI=1S/C27H35F3O3Si/c1-26(2,3)34(23-12-6-4-7-13-23,24-14-8-5-9-15-24)33-21-22(20-27(28,29)30)17-19-32-25-16-10-11-18-31-25/h4-9,12-15,17,25H,10-11,16,18-21H2,1-3H3/b22-17+.
What are the key properties of tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane?
tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane has a molecular weight of 492.65 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-enoxy]-diphenylsilane is sourced from PubChem (CID 171813177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).