ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate

C44H50N2O4Si2 — CID 102307134

IUPACethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate
SMILESCCOC(=O)NC(C#N)(C(=O)OCC)/C(=C\C#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C44H50N2O4Si2/c1-9-49-40(47)44(34-45,46-41(48)50-10-2)39(52(43(6,7)8,37-28-19-13-20-29-37)38-30-21-14-22-31-38)32-23-33-51(42(3,4)5,35-24-15-11-16-25-35)36-26-17-12-18-27-36/h11-22,24-32H,9-10H2,1-8H3,(H,46,48)/b39-32+
InChIKeyZIMJLABAUKBPLS-LETMKSKHSA-N
MW727.07 g/mol
LogP6.69
Rot. Bonds10

About ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate

ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate (PubChem CID 102307134) has the molecular formula C44H50N2O4Si2 and a molecular weight of 727.07 g/mol. Its IUPAC name is ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate.

Molecular Properties

Compound Nameethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate
PubChem CID102307134
Molecular FormulaC44H50N2O4Si2
Molecular Weight727.07 g/mol
Exact Mass726.33
IUPAC Nameethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate
SMILESCCOC(=O)NC(C#N)(C(=O)OCC)/C(=C\C#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C44H50N2O4Si2/c1-9-49-40(47)44(34-45,46-41(48)50-10-2)39(52(43(6,7)8,37-28-19-13-20-29-37)38-30-21-14-22-31-38)32-23-33-51(42(3,4)5,35-24-15-11-16-25-35)36-26-17-12-18-27-36/h11-22,24-32H,9-10H2,1-8H3,(H,46,48)/b39-32+
InChIKeyZIMJLABAUKBPLS-LETMKSKHSA-N
XLogP6.69
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.07
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-[tert-butyl(diphenyl)silyl]pent-2-en-4-ynoate
CID 11494269
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate
CID 10007553
ethyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059191
ethyl (3E)-3-[[tert-butyl(diphenyl)silyl]hydrazinylidene]butanoate
CID 177458257
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
(2R)-2-ethoxycarbonyl-2-(phenylmethoxycarbonylamino)pent-4-enoic acid
CID 11823394
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548
ethyl (2R)-2-cyano-2-naphthalen-2-yl-2-phenylacetate
CID 101110607
diethyl 2-phenacyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 102193464
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate?
The IUPAC name of ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate (CID 102307134) is ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate.
What is the SMILES notation for ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate?
The canonical SMILES for ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate is CCOC(=O)NC(C#N)(C(=O)OCC)/C(=C\C#C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate?
The InChIKey is ZIMJLABAUKBPLS-LETMKSKHSA-N. The full InChI is InChI=1S/C44H50N2O4Si2/c1-9-49-40(47)44(34-45,46-41(48)50-10-2)39(52(43(6,7)8,37-28-19-13-20-29-37)38-30-21-14-22-31-38)32-23-33-51(42(3,4)5,35-24-15-11-16-25-35)36-26-17-12-18-27-36/h11-22,24-32H,9-10H2,1-8H3,(H,46,48)/b39-32+.
What are the key properties of ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate?
ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate has a molecular weight of 727.07 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3,6-bis[tert-butyl(diphenyl)silyl]-2-cyano-2-(ethoxycarbonylamino)hex-3-en-5-ynoate is sourced from PubChem (CID 102307134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).