About propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (PubChem CID 50886704) has the molecular formula C26H25BrN2O5
and a molecular weight of 525.40 g/mol. Its IUPAC name is propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate.
Molecular Properties
| Compound Name | propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate |
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| PubChem CID | 50886704 |
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| Molecular Formula | C26H25BrN2O5 |
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| Molecular Weight | 525.40 g/mol |
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| Exact Mass | 524.09 |
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| IUPAC Name | propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate |
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| SMILES | CC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2C(=O)OC(C)C)o1 |
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| InChI | InChI=1S/C26H25BrN2O5/c1-14(2)13-29-24(30)20(16(5)22(12-28)25(29)31)11-18-7-9-23(34-18)19-8-6-17(27)10-21(19)26(32)33-15(3)4/h6-11,14-15H,13H2,1-5H3/b20-11+ |
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| InChIKey | OQJWPABGSWUSIG-RGVLZGJSSA-N |
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| XLogP | 5.52 |
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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 | 6 |
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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 | 525.40 |
| LogP ≤ 5 | 5.52 |
| 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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Analyze propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (CID 50886704) is propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-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-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is CC1=C(C#N)C(=O)N(CC(C)C)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2C(=O)OC(C)C)o1.
What is the InChIKey of propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is OQJWPABGSWUSIG-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H25BrN2O5/c1-14(2)13-29-24(30)20(16(5)22(12-28)25(29)31)11-18-7-9-23(34-18)19-8-6-17(27)10-21(19)26(32)33-15(3)4/h6-11,14-15H,13H2,1-5H3/b20-11+.
What are the key properties of propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 525.40 g/mol, XLogP of 5.52, 6 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-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50886704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).