2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate

C47H65ClN2O5Si2 — CID 91221353

IUPAC2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(CC(/C=C/CC/C=C/CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=NOCC(=O)N2CCCCC2)c1Cl
InChIInChI=1S/C47H65ClN2O5Si2/c1-37-34-38(2)45(48)42(44(37)46(52)53-32-33-56(6,7)8)35-39(49-54-36-43(51)50-29-21-15-22-30-50)24-16-11-9-10-12-23-31-55-57(47(3,4)5,40-25-17-13-18-26-40)41-27-19-14-20-28-41/h10,12-14,16-20,24-28,34H,9,11,15,21-23,29-33,35-36H2,1-8H3/b12-10+,24-16+,49-39?
InChIKeyUJQZBTSNJOLVNU-CHUHHXPMSA-N
MW829.67 g/mol
LogP10.24
Rot. Bonds19

About 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate

2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate (PubChem CID 91221353) has the molecular formula C47H65ClN2O5Si2 and a molecular weight of 829.67 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate
PubChem CID91221353
Molecular FormulaC47H65ClN2O5Si2
Molecular Weight829.67 g/mol
Exact Mass828.41
IUPAC Name2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(CC(/C=C/CC/C=C/CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=NOCC(=O)N2CCCCC2)c1Cl
InChIInChI=1S/C47H65ClN2O5Si2/c1-37-34-38(2)45(48)42(44(37)46(52)53-32-33-56(6,7)8)35-39(49-54-36-43(51)50-29-21-15-22-30-50)24-16-11-9-10-12-23-31-55-57(47(3,4)5,40-25-17-13-18-26-40)41-27-19-14-20-28-41/h10,12-14,16-20,24-28,34H,9,11,15,21-23,29-33,35-36H2,1-8H3/b12-10+,24-16+,49-39?
InChIKeyUJQZBTSNJOLVNU-CHUHHXPMSA-N
XLogP10.24
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.67
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate with MolForge

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Related Compounds

2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate
CID 173382289
but-3-enyl 2,4-dihydroxy-6-[2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate
CID 123890274
but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2Z,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;but-3-enyl 3-chloro-4,6-dihydroxy-2-[(2E,3E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminoocta-3,7-dienyl]benzoate;(6E,12E)-15-chloro-16,18-dihydroxy-10-methoxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate
CID 172967361
2-[1-(1-benzofuran-2-yl)ethylideneamino]oxy-1-pyrrolidin-1-ylethanone
CID 5136485
ethyl (E)-13-[tert-butyl(diphenyl)silyl]oxytridec-2-enoate
CID 169097971
[2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637295
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone
CID 56692418
2-[tert-butyl(diphenyl)silyl]oxy-N-[[1-[(2,6-dichloro-4-pyridinyl)methyl]piperidin-4-yl]methyl]acetamide
CID 171498895
[2-(azepan-1-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2700776
(2-oxo-2-piperidin-1-ylethyl) 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 5133664
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate?
The IUPAC name of 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate (CID 91221353) is 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate is Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(CC(/C=C/CC/C=C/CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=NOCC(=O)N2CCCCC2)c1Cl.
What is the InChIKey of 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate?
The InChIKey is UJQZBTSNJOLVNU-CHUHHXPMSA-N. The full InChI is InChI=1S/C47H65ClN2O5Si2/c1-37-34-38(2)45(48)42(44(37)46(52)53-32-33-56(6,7)8)35-39(49-54-36-43(51)50-29-21-15-22-30-50)24-16-11-9-10-12-23-31-55-57(47(3,4)5,40-25-17-13-18-26-40)41-27-19-14-20-28-41/h10,12-14,16-20,24-28,34H,9,11,15,21-23,29-33,35-36H2,1-8H3/b12-10+,24-16+,49-39?.
What are the key properties of 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate?
2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate has a molecular weight of 829.67 g/mol, XLogP of 10.24, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[(3E,7E)-10-[tert-butyl(diphenyl)silyl]oxy-2-(2-oxo-2-piperidin-1-ylethoxy)iminodeca-3,7-dienyl]-3-chloro-4,6-dimethylbenzoate is sourced from PubChem (CID 91221353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).