N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide

C26H34Cl3NO2Si — CID 10864345

IUPACN-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide
SMILESCCCC/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C26H34Cl3NO2Si/c1-5-6-7-10-15-21(30-24(31)26(27,28)29)20-32-33(25(2,3)4,22-16-11-8-12-17-22)23-18-13-9-14-19-23/h8-19,21H,5-7,20H2,1-4H3,(H,30,31)/b15-10+/t21-/m0/s1
InChIKeyMSYKNHTWMCZJNM-VPFXQZGESA-N
MW527.01 g/mol
LogP6.16
Rot. Bonds10

About N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide

N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide (PubChem CID 10864345) has the molecular formula C26H34Cl3NO2Si and a molecular weight of 527.01 g/mol. Its IUPAC name is N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide
PubChem CID10864345
Molecular FormulaC26H34Cl3NO2Si
Molecular Weight527.01 g/mol
Exact Mass525.14
IUPAC NameN-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide
SMILESCCCC/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C26H34Cl3NO2Si/c1-5-6-7-10-15-21(30-24(31)26(27,28)29)20-32-33(25(2,3)4,22-16-11-8-12-17-22)23-18-13-9-14-19-23/h8-19,21H,5-7,20H2,1-4H3,(H,30,31)/b15-10+/t21-/m0/s1
InChIKeyMSYKNHTWMCZJNM-VPFXQZGESA-N
XLogP6.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.01
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide (CID 10864345) is N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide is CCCC/C=C/[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide?
The InChIKey is MSYKNHTWMCZJNM-VPFXQZGESA-N. The full InChI is InChI=1S/C26H34Cl3NO2Si/c1-5-6-7-10-15-21(30-24(31)26(27,28)29)20-32-33(25(2,3)4,22-16-11-8-12-17-22)23-18-13-9-14-19-23/h8-19,21H,5-7,20H2,1-4H3,(H,30,31)/b15-10+/t21-/m0/s1.
What are the key properties of N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide?
N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide has a molecular weight of 527.01 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-1-[tert-butyl(diphenyl)silyl]oxyoct-3-en-2-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 10864345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).