About ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate
ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate (PubChem CID 171051501) has the molecular formula C23H22I2N4O5
and a molecular weight of 688.26 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate.
Molecular Properties
| Compound Name | ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate |
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| PubChem CID | 171051501 |
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| Molecular Formula | C23H22I2N4O5 |
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| Molecular Weight | 688.26 g/mol |
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| Exact Mass | 687.97 |
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| IUPAC Name | ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate |
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| SMILES | C=C(C)c1cc(Oc2c(I)cc(NN=C(C#N)C(=O)N(CC)C(=O)OCC)cc2I)ccc1O |
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| InChI | InChI=1S/C23H22I2N4O5/c1-5-29(23(32)33-6-2)22(31)19(12-26)28-27-14-9-17(24)21(18(25)10-14)34-15-7-8-20(30)16(11-15)13(3)4/h7-11,27,30H,3,5-6H2,1-2,4H3 |
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| InChIKey | VEQIHYPSCPKSDM-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 124.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 688.26 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate?
The IUPAC name of ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate (CID 171051501) is ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate?
The canonical SMILES for ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate is C=C(C)c1cc(Oc2c(I)cc(NN=C(C#N)C(=O)N(CC)C(=O)OCC)cc2I)ccc1O.
What is the InChIKey of ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate?
The InChIKey is VEQIHYPSCPKSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22I2N4O5/c1-5-29(23(32)33-6-2)22(31)19(12-26)28-27-14-9-17(24)21(18(25)10-14)34-15-7-8-20(30)16(11-15)13(3)4/h7-11,27,30H,3,5-6H2,1-2,4H3.
What are the key properties of ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate?
ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate has a molecular weight of 688.26 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-diiodophenyl]hydrazinylidene]acetyl]-N-ethylcarbamate is sourced from PubChem (CID 171051501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).