About tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate
tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate (PubChem CID 59428069) has the molecular formula C30H35Cl2NO6
and a molecular weight of 576.52 g/mol. Its IUPAC name is tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate |
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| PubChem CID | 59428069 |
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| Molecular Formula | C30H35Cl2NO6 |
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| Molecular Weight | 576.52 g/mol |
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| Exact Mass | 575.18 |
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| IUPAC Name | tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate |
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| SMILES | CCCC(CCC)(Oc1ccc(Cl)cc1/C=C1/C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21)C(=O)OCC |
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| InChI | InChI=1S/C30H35Cl2NO6/c1-7-14-30(15-8-2,27(35)37-9-3)38-25-13-11-20(31)16-19(25)17-23-22-12-10-21(32)18-24(22)33(26(23)34)28(36)39-29(4,5)6/h10-13,16-18H,7-9,14-15H2,1-6H3/b23-17+ |
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| InChIKey | SLCXPBFRMZXZMP-HAVVHWLPSA-N |
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| XLogP | 8.10 |
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| TPSA | 82.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.52 |
| LogP ≤ 5 | 8.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate (CID 59428069) is tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate is CCCC(CCC)(Oc1ccc(Cl)cc1/C=C1/C(=O)N(C(=O)OC(C)(C)C)c2cc(Cl)ccc21)C(=O)OCC.
What is the InChIKey of tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?
The InChIKey is SLCXPBFRMZXZMP-HAVVHWLPSA-N. The full InChI is InChI=1S/C30H35Cl2NO6/c1-7-14-30(15-8-2,27(35)37-9-3)38-25-13-11-20(31)16-19(25)17-23-22-12-10-21(32)18-24(22)33(26(23)34)28(36)39-29(4,5)6/h10-13,16-18H,7-9,14-15H2,1-6H3/b23-17+.
What are the key properties of tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate?
tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate has a molecular weight of 576.52 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-6-chloro-3-[[5-chloro-2-(4-ethoxycarbonylheptan-4-yloxy)phenyl]methylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 59428069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).