2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate

C26H34Cl3FO3SSi — CID 66865315

IUPAC2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C26H34Cl3FO3SSi/c1-25(2,3)35(4,5)33-17-21-8-6-20(7-9-21)16-23(24(31)32-18-26(27,28)29)34-15-14-19-10-12-22(30)13-11-19/h6-13,23H,14-18H2,1-5H3
InChIKeyCFFWPVQJEDZGIO-UHFFFAOYSA-N
MW580.07 g/mol
LogP8.15
Rot. Bonds11

About 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate

2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate (PubChem CID 66865315) has the molecular formula C26H34Cl3FO3SSi and a molecular weight of 580.07 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate
PubChem CID66865315
Molecular FormulaC26H34Cl3FO3SSi
Molecular Weight580.07 g/mol
Exact Mass578.10
IUPAC Name2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C26H34Cl3FO3SSi/c1-25(2,3)35(4,5)33-17-21-8-6-20(7-9-21)16-23(24(31)32-18-26(27,28)29)34-15-14-19-10-12-22(30)13-11-19/h6-13,23H,14-18H2,1-5H3
InChIKeyCFFWPVQJEDZGIO-UHFFFAOYSA-N
XLogP8.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.07
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate?
The IUPAC name of 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate (CID 66865315) is 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate.
What is the SMILES notation for 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate?
The canonical SMILES for 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate is CC(C)(C)[Si](C)(C)OCc1ccc(CC(SCCc2ccc(F)cc2)C(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate?
The InChIKey is CFFWPVQJEDZGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl3FO3SSi/c1-25(2,3)35(4,5)33-17-21-8-6-20(7-9-21)16-23(24(31)32-18-26(27,28)29)34-15-14-19-10-12-22(30)13-11-19/h6-13,23H,14-18H2,1-5H3.
What are the key properties of 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate?
2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate has a molecular weight of 580.07 g/mol, XLogP of 8.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-[2-(4-fluorophenyl)ethylsulfanyl]propanoate is sourced from PubChem (CID 66865315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).