About sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate
sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate (PubChem CID 23667885) has the molecular formula C40H32N3NaO6
and a molecular weight of 673.70 g/mol. Its IUPAC name is sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate.
Molecular Properties
| Compound Name | sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate |
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| PubChem CID | 23667885 |
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| Molecular Formula | C40H32N3NaO6 |
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| Molecular Weight | 673.70 g/mol |
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| Exact Mass | 673.22 |
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| IUPAC Name | sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate |
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| SMILES | C/C(=N\OCCC#CC(O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)[O-].[Na+] |
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| InChI | InChI=1S/C40H33N3O6.Na/c1-28(39(44)45)43-49-25-7-6-24-40(46,31-14-20-35(21-15-31)47-26-33-18-12-29-8-2-4-10-37(29)41-33)32-16-22-36(23-17-32)48-27-34-19-13-30-9-3-5-11-38(30)42-34;/h2-5,8-23,46H,7,25-27H2,1H3,(H,44,45);/q;+1/p-1/b43-28+; |
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| InChIKey | SBOJKNDSFZUJRL-KPGLASMNSA-M |
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| XLogP | 2.72 |
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| TPSA | 126.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 673.70 |
| LogP ≤ 5 | 2.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate?
The IUPAC name of sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate (CID 23667885) is sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate.
What is the SMILES notation for sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate?
The canonical SMILES for sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate is C/C(=N\OCCC#CC(O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate?
The InChIKey is SBOJKNDSFZUJRL-KPGLASMNSA-M. The full InChI is InChI=1S/C40H33N3O6.Na/c1-28(39(44)45)43-49-25-7-6-24-40(46,31-14-20-35(21-15-31)47-26-33-18-12-29-8-2-4-10-37(29)41-33)32-16-22-36(23-17-32)48-27-34-19-13-30-9-3-5-11-38(30)42-34;/h2-5,8-23,46H,7,25-27H2,1H3,(H,44,45);/q;+1/p-1/b43-28+;.
What are the key properties of sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate?
sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate has a molecular weight of 673.70 g/mol, XLogP of 2.72, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E)-2-[5-hydroxy-5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pent-3-ynoxy]iminopropanoate is sourced from PubChem (CID 23667885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).