4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol

C23H30F2O4SSi — CID 68659195

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC(=C(CO)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H30F2O4SSi/c1-23(2,3)31(5,6)29-15-20(17-9-12-21(24)22(25)13-17)19(14-26)16-7-10-18(11-8-16)30(4,27)28/h7-13,26H,14-15H2,1-6H3
InChIKeyWKCYZALOIOMHJV-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.29
Rot. Bonds7

About 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol

4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol (PubChem CID 68659195) has the molecular formula C23H30F2O4SSi and a molecular weight of 468.64 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol
PubChem CID68659195
Molecular FormulaC23H30F2O4SSi
Molecular Weight468.64 g/mol
Exact Mass468.16
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC(=C(CO)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H30F2O4SSi/c1-23(2,3)31(5,6)29-15-20(17-9-12-21(24)22(25)13-17)19(14-26)16-7-10-18(11-8-16)30(4,27)28/h7-13,26H,14-15H2,1-6H3
InChIKeyWKCYZALOIOMHJV-UHFFFAOYSA-N
XLogP5.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol (CID 68659195) is 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol is CC(C)(C)[Si](C)(C)OCC(=C(CO)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol?
The InChIKey is WKCYZALOIOMHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O4SSi/c1-23(2,3)31(5,6)29-15-20(17-9-12-21(24)22(25)13-17)19(14-26)16-7-10-18(11-8-16)30(4,27)28/h7-13,26H,14-15H2,1-6H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol?
4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol has a molecular weight of 468.64 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol is sourced from PubChem (CID 68659195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).