tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane

C27H28ClF3OSi — CID 59256022

IUPACtert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane
SMILESC=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H28ClF3OSi/c1-20(21-15-16-25(28)24(19-21)27(29,30)31)17-18-32-33(26(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19H,1,17-18H2,2-4H3
InChIKeyYHYLWMCMSOHSOU-UHFFFAOYSA-N
MW489.05 g/mol
LogP7.34
Rot. Bonds7

About tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane

tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane (PubChem CID 59256022) has the molecular formula C27H28ClF3OSi and a molecular weight of 489.05 g/mol. Its IUPAC name is tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane
PubChem CID59256022
Molecular FormulaC27H28ClF3OSi
Molecular Weight489.05 g/mol
Exact Mass488.16
IUPAC Nametert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane
SMILESC=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H28ClF3OSi/c1-20(21-15-16-25(28)24(19-21)27(29,30)31)17-18-32-33(26(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19H,1,17-18H2,2-4H3
InChIKeyYHYLWMCMSOHSOU-UHFFFAOYSA-N
XLogP7.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.05
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane (CID 59256022) is tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane is C=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane?
The InChIKey is YHYLWMCMSOHSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3OSi/c1-20(21-15-16-25(28)24(19-21)27(29,30)31)17-18-32-33(26(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,19H,1,17-18H2,2-4H3.
What are the key properties of tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane?
tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane has a molecular weight of 489.05 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enoxy]-diphenylsilane is sourced from PubChem (CID 59256022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).