About propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 50886866) has the molecular formula C24H21BrN2O5
and a molecular weight of 497.35 g/mol. Its IUPAC name is propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.
Molecular Properties
| Compound Name | propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate |
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| PubChem CID | 50886866 |
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| Molecular Formula | C24H21BrN2O5 |
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| Molecular Weight | 497.35 g/mol |
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| Exact Mass | 496.06 |
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| IUPAC Name | propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate |
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| SMILES | CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Br)cc3C(=O)OC(C)C)o2)C1=O |
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| InChI | InChI=1S/C24H21BrN2O5/c1-5-27-22(28)18(14(4)20(12-26)23(27)29)11-16-7-9-21(32-16)17-8-6-15(25)10-19(17)24(30)31-13(2)3/h6-11,13H,5H2,1-4H3/b18-11+ |
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| InChIKey | SHOPIIHGPRYYRD-WOJGMQOQSA-N |
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| XLogP | 4.89 |
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| TPSA | 100.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 497.35 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 50886866) is propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Br)cc3C(=O)OC(C)C)o2)C1=O.
What is the InChIKey of propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is SHOPIIHGPRYYRD-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c1-5-27-22(28)18(14(4)20(12-26)23(27)29)11-16-7-9-21(32-16)17-8-6-15(25)10-19(17)24(30)31-13(2)3/h6-11,13H,5H2,1-4H3/b18-11+.
What are the key properties of propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 497.35 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50886866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).