[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate

C25H32F2O5SSi — CID 68659226

About [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate

[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate (PubChem CID 68659226) has the molecular formula C25H32F2O5SSi and a molecular weight of 510.68 g/mol. Its IUPAC name is [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate.

Molecular Properties

• Compound Name: [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate
• PubChem CID: 68659226
• Molecular Formula: C25H32F2O5SSi
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.17
• IUPAC Name: [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate
• SMILES: CC(=O)OC/C(=C(/CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C25H32F2O5SSi/c1-17(28)31-15-21(18-8-11-20(12-9-18)33(5,29)30)22(16-32-34(6,7)25(2,3)4)19-10-13-23(26)24(27)14-19/h8-14H,15-16H2,1-7H3/b22-21+
• InChIKey: XDQARTQNZAYIGL-QURGRASLSA-N
• XLogP: 5.86
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?

The IUPAC name of [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate (CID 68659226) is [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate.

What is the SMILES notation for [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?

The canonical SMILES for [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate is CC(=O)OC/C(=C(/CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?

The InChIKey is XDQARTQNZAYIGL-QURGRASLSA-N. The full InChI is InChI=1S/C25H32F2O5SSi/c1-17(28)31-15-21(18-8-11-20(12-9-18)33(5,29)30)22(16-32-34(6,7)25(2,3)4)19-10-13-23(26)24(27)14-19/h8-14H,15-16H2,1-7H3/b22-21+.

What are the key properties of [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate?

[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate has a molecular weight of 510.68 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] acetate is sourced from PubChem (CID 68659226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).