About (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one
(3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one (PubChem CID 173417560) has the molecular formula C28H49NO4Si2
and a molecular weight of 519.88 g/mol. Its IUPAC name is (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one.
Molecular Properties
| Compound Name | (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one |
|---|
| PubChem CID | 173417560 |
|---|
| Molecular Formula | C28H49NO4Si2 |
|---|
| Molecular Weight | 519.88 g/mol |
|---|
| Exact Mass | 519.32 |
|---|
| IUPAC Name | (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one |
|---|
| SMILES | CCCCCC(O[SiH](C)C)[C@H]1/C(=C(/C)COCc2ccc(OC)cc2)C(=O)N1[Si](C)(C)C(C)(C)C |
|---|
| InChI | InChI=1S/C28H49NO4Si2/c1-11-12-13-14-24(33-34(7)8)26-25(27(30)29(26)35(9,10)28(3,4)5)21(2)19-32-20-22-15-17-23(31-6)18-16-22/h15-18,24,26,34H,11-14,19-20H2,1-10H3/b25-21+/t24?,26-/m0/s1 |
|---|
| InChIKey | DIQGLCWVDMORTE-HTDHXXGISA-N |
|---|
| XLogP | 6.69 |
|---|
| TPSA | 48.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 519.88 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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'} |
|---|
Analyze (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one?
The IUPAC name of (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one (CID 173417560) is (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one.
What is the SMILES notation for (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one?
The canonical SMILES for (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one is CCCCCC(O[SiH](C)C)[C@H]1/C(=C(/C)COCc2ccc(OC)cc2)C(=O)N1[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one?
The InChIKey is DIQGLCWVDMORTE-HTDHXXGISA-N. The full InChI is InChI=1S/C28H49NO4Si2/c1-11-12-13-14-24(33-34(7)8)26-25(27(30)29(26)35(9,10)28(3,4)5)21(2)19-32-20-22-15-17-23(31-6)18-16-22/h15-18,24,26,34H,11-14,19-20H2,1-10H3/b25-21+/t24?,26-/m0/s1.
What are the key properties of (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one?
(3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one has a molecular weight of 519.88 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-1-[tert-butyl(dimethyl)silyl]-4-(1-dimethylsilyloxyhexyl)-3-[1-[(4-methoxyphenyl)methoxy]propan-2-ylidene]azetidin-2-one is sourced from PubChem (CID 173417560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).