About (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one
(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one (PubChem CID 71019925) has the molecular formula C27H28BrFINO2Si
and a molecular weight of 652.42 g/mol. Its IUPAC name is (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one.
Molecular Properties
| Compound Name | (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one |
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| PubChem CID | 71019925 |
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| Molecular Formula | C27H28BrFINO2Si |
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| Molecular Weight | 652.42 g/mol |
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| Exact Mass | 651.01 |
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| IUPAC Name | (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one |
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| SMILES | C[Si](C)(C)O[C@@H](CC[C@H]1C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Br)cc1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C27H28BrFINO2Si/c1-34(2,3)33-25(18-6-10-21(29)11-7-18)17-16-24-26(19-4-8-20(28)9-5-19)31(27(24)32)23-14-12-22(30)13-15-23/h4-15,24-26H,16-17H2,1-3H3/t24-,25+,26-/m1/s1 |
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| InChIKey | RMDAHUKEYMHGLE-UODIDJSMSA-N |
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| XLogP | 8.27 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.42 |
| LogP ≤ 5 | 8.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one (CID 71019925) is (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one is C[Si](C)(C)O[C@@H](CC[C@H]1C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one?
The InChIKey is RMDAHUKEYMHGLE-UODIDJSMSA-N. The full InChI is InChI=1S/C27H28BrFINO2Si/c1-34(2,3)33-25(18-6-10-21(29)11-7-18)17-16-24-26(19-4-8-20(28)9-5-19)31(27(24)32)23-14-12-22(30)13-15-23/h4-15,24-26H,16-17H2,1-3H3/t24-,25+,26-/m1/s1.
What are the key properties of (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one?
(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one has a molecular weight of 652.42 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-trimethylsilyloxypropyl]-1-(4-iodophenyl)azetidin-2-one is sourced from PubChem (CID 71019925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).