methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate

C25H37NO3Si — CID 56593008

IUPACmethyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(C#CCCO[Si](C)(C)C(C)(C)C)=N/C2CCCCC2)cc1
InChIInChI=1S/C25H37NO3Si/c1-25(2,3)30(5,6)29-19-11-10-14-23(26-22-12-8-7-9-13-22)20-15-17-21(18-16-20)24(27)28-4/h15-18,22H,7-9,11-13,19H2,1-6H3/b26-23+
InChIKeyWUPIYSUWKXHXDY-WNAAXNPUSA-N
MW427.66 g/mol
LogP6.01
Rot. Bonds6

About methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate

methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate (PubChem CID 56593008) has the molecular formula C25H37NO3Si and a molecular weight of 427.66 g/mol. Its IUPAC name is methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate
PubChem CID56593008
Molecular FormulaC25H37NO3Si
Molecular Weight427.66 g/mol
Exact Mass427.25
IUPAC Namemethyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate
SMILESCOC(=O)c1ccc(/C(C#CCCO[Si](C)(C)C(C)(C)C)=N/C2CCCCC2)cc1
InChIInChI=1S/C25H37NO3Si/c1-25(2,3)30(5,6)29-19-11-10-14-23(26-22-12-8-7-9-13-22)20-15-17-21(18-16-20)24(27)28-4/h15-18,22H,7-9,11-13,19H2,1-6H3/b26-23+
InChIKeyWUPIYSUWKXHXDY-WNAAXNPUSA-N
XLogP6.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate?
The IUPAC name of methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate (CID 56593008) is methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate?
The canonical SMILES for methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate is COC(=O)c1ccc(/C(C#CCCO[Si](C)(C)C(C)(C)C)=N/C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate?
The InChIKey is WUPIYSUWKXHXDY-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H37NO3Si/c1-25(2,3)30(5,6)29-19-11-10-14-23(26-22-12-8-7-9-13-22)20-15-17-21(18-16-20)24(27)28-4/h15-18,22H,7-9,11-13,19H2,1-6H3/b26-23+.
What are the key properties of methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate?
methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate has a molecular weight of 427.66 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[C-[4-[tert-butyl(dimethyl)silyl]oxybut-1-ynyl]-N-cyclohexylcarbonimidoyl]benzoate is sourced from PubChem (CID 56593008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).