About (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione
(5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione (PubChem CID 143183812) has the molecular formula C25H20BrN3O4
and a molecular weight of 506.36 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione |
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| PubChem CID | 143183812 |
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| Molecular Formula | C25H20BrN3O4 |
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| Molecular Weight | 506.36 g/mol |
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| Exact Mass | 505.06 |
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| IUPAC Name | (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione |
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| SMILES | C=CC(=C)C#CCOc1ccc2c(c1)CN(C[C@@]1(c3ccc(Br)cc3)NC(=O)NC1=O)C2=O |
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| InChI | InChI=1S/C25H20BrN3O4/c1-3-16(2)5-4-12-33-20-10-11-21-17(13-20)14-29(22(21)30)15-25(23(31)27-24(32)28-25)18-6-8-19(26)9-7-18/h3,6-11,13H,1-2,12,14-15H2,(H2,27,28,31,32)/t25-/m0/s1 |
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| InChIKey | ORFFJMNUJJWCBE-VWLOTQADSA-N |
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| XLogP | 3.26 |
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| TPSA | 87.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.36 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione (CID 143183812) is (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione is C=CC(=C)C#CCOc1ccc2c(c1)CN(C[C@@]1(c3ccc(Br)cc3)NC(=O)NC1=O)C2=O.
What is the InChIKey of (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is ORFFJMNUJJWCBE-VWLOTQADSA-N. The full InChI is InChI=1S/C25H20BrN3O4/c1-3-16(2)5-4-12-33-20-10-11-21-17(13-20)14-29(22(21)30)15-25(23(31)27-24(32)28-25)18-6-8-19(26)9-7-18/h3,6-11,13H,1-2,12,14-15H2,(H2,27,28,31,32)/t25-/m0/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione?
(5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 506.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-5-[[6-(4-methylidenehex-5-en-2-ynoxy)-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143183812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).