About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate (PubChem CID 59141344) has the molecular formula C37H47NO6Si
and a molecular weight of 629.87 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate.
Molecular Properties
| Compound Name | 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate |
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| PubChem CID | 59141344 |
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| Molecular Formula | C37H47NO6Si |
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| Molecular Weight | 629.87 g/mol |
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| Exact Mass | 629.32 |
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| IUPAC Name | 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate |
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| SMILES | CC(C)(C)OC(=O)NCCOCCOC(=O)C(/C=C/c1ccccc1)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
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| InChI | InChI=1S/C37H47NO6Si/c1-36(2,3)44-35(40)38-25-27-41-28-29-42-34(39)31(23-22-30-16-10-7-11-17-30)24-26-43-45(37(4,5)6,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-24H,25-29H2,1-6H3,(H,38,40)/b23-22+,31-24+ |
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| InChIKey | JYEHTBGZJYOETA-CAJLULMKSA-N |
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| XLogP | 6.29 |
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| TPSA | 83.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.87 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate (CID 59141344) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate is CC(C)(C)OC(=O)NCCOCCOC(=O)C(/C=C/c1ccccc1)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate?
The InChIKey is JYEHTBGZJYOETA-CAJLULMKSA-N. The full InChI is InChI=1S/C37H47NO6Si/c1-36(2,3)44-35(40)38-25-27-41-28-29-42-34(39)31(23-22-30-16-10-7-11-17-30)24-26-43-45(37(4,5)6,32-18-12-8-13-19-32)33-20-14-9-15-21-33/h7-24H,25-29H2,1-6H3,(H,38,40)/b23-22+,31-24+.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate has a molecular weight of 629.87 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E)-2-phenylethenyl]but-2-enoate is sourced from PubChem (CID 59141344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).