About ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate
ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 102028559) has the molecular formula C22H21N5O6
and a molecular weight of 451.44 g/mol. Its IUPAC name is ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate |
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| PubChem CID | 102028559 |
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| Molecular Formula | C22H21N5O6 |
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| Molecular Weight | 451.44 g/mol |
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| Exact Mass | 451.15 |
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| IUPAC Name | ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate |
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| SMILES | CCOC(=O)CN(CC(=O)OCC)c1ccc2cc(/C=N/C(C#N)=C(\N)C#N)c(=O)oc2c1 |
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| InChI | InChI=1S/C22H21N5O6/c1-3-31-20(28)12-27(13-21(29)32-4-2)16-6-5-14-7-15(22(30)33-19(14)8-16)11-26-18(10-24)17(25)9-23/h5-8,11H,3-4,12-13,25H2,1-2H3/b18-17-,26-11+ |
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| InChIKey | QLPNMDAXGCPZPF-DORVZCTKSA-N |
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| XLogP | 1.36 |
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| TPSA | 172.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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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 | 451.44 |
| LogP ≤ 5 | 1.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate (CID 102028559) is ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)CN(CC(=O)OCC)c1ccc2cc(/C=N/C(C#N)=C(\N)C#N)c(=O)oc2c1.
What is the InChIKey of ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is QLPNMDAXGCPZPF-DORVZCTKSA-N. The full InChI is InChI=1S/C22H21N5O6/c1-3-31-20(28)12-27(13-21(29)32-4-2)16-6-5-14-7-15(22(30)33-19(14)8-16)11-26-18(10-24)17(25)9-23/h5-8,11H,3-4,12-13,25H2,1-2H3/b18-17-,26-11+.
What are the key properties of ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 451.44 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[(Z)-2-amino-1,2-dicyanoethenyl]iminomethyl]-2-oxochromen-7-yl]-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 102028559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).