3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile

C23H25Cl2NOSi — CID 165368357

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(C#C[Si](C)(C)C)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H25Cl2NOSi/c1-23(2,19-8-6-17(7-9-19)10-13-28(3,4)5)20-14-18(16-26)22(21(25)15-20)27-12-11-24/h6-9,14-15H,11-12H2,1-5H3
InChIKeySDXDYTUBIITLHO-UHFFFAOYSA-N
MW430.45 g/mol
LogP6.38
Rot. Bonds5

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile (PubChem CID 165368357) has the molecular formula C23H25Cl2NOSi and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile
PubChem CID165368357
Molecular FormulaC23H25Cl2NOSi
Molecular Weight430.45 g/mol
Exact Mass429.11
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(C#C[Si](C)(C)C)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H25Cl2NOSi/c1-23(2,19-8-6-17(7-9-19)10-13-28(3,4)5)20-14-18(16-26)22(21(25)15-20)27-12-11-24/h6-9,14-15H,11-12H2,1-5H3
InChIKeySDXDYTUBIITLHO-UHFFFAOYSA-N
XLogP6.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile (CID 165368357) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(C#C[Si](C)(C)C)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile?
The InChIKey is SDXDYTUBIITLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NOSi/c1-23(2,19-8-6-17(7-9-19)10-13-28(3,4)5)20-14-18(16-26)22(21(25)15-20)27-12-11-24/h6-9,14-15H,11-12H2,1-5H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile has a molecular weight of 430.45 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-(2-trimethylsilylethynyl)phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 165368357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).