tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane

C28H39F3O2Si — CID 134950613

About tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane

tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane (PubChem CID 134950613) has the molecular formula C28H39F3O2Si and a molecular weight of 492.70 g/mol. Its IUPAC name is tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane
• PubChem CID: 134950613
• Molecular Formula: C28H39F3O2Si
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.27
• IUPAC Name: tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane
• SMILES: COc1ccc(CC(/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H39F3O2Si/c1-26(2,3)34(7,8)33-20-27(4,5)18-17-23(19-21-9-15-25(32-6)16-10-21)22-11-13-24(14-12-22)28(29,30)31/h9-18,23H,19-20H2,1-8H3/b18-17+
• InChIKey: UOGABZXXQFXPGZ-ISLYRVAYSA-N
• XLogP: 8.64
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane (CID 134950613) is tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane is COc1ccc(CC(/C=C/C(C)(C)CO[Si](C)(C)C(C)(C)C)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane?

The InChIKey is UOGABZXXQFXPGZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C28H39F3O2Si/c1-26(2,3)34(7,8)33-20-27(4,5)18-17-23(19-21-9-15-25(32-6)16-10-21)22-11-13-24(14-12-22)28(29,30)31/h9-18,23H,19-20H2,1-8H3/b18-17+.

What are the key properties of tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane?

tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane has a molecular weight of 492.70 g/mol, XLogP of 8.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(E)-6-(4-methoxyphenyl)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]hex-3-enoxy]-dimethylsilane is sourced from PubChem (CID 134950613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).