About 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile
2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile (PubChem CID 88996449) has the molecular formula C23H21FN4O
and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile |
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| PubChem CID | 88996449 |
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| Molecular Formula | C23H21FN4O |
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| Molecular Weight | 388.45 g/mol |
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| Exact Mass | 388.17 |
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| IUPAC Name | 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile |
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| SMILES | CN(C)c1ccc(/C=C/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)CCF)cc1 |
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| InChI | InChI=1S/C23H21FN4O/c1-23(12-13-24)21(20(16-27)22(29-23)18(14-25)15-26)7-5-4-6-17-8-10-19(11-9-17)28(2)3/h4-11H,12-13H2,1-3H3/b6-4+,7-5+ |
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| InChIKey | PLLMDIUMEMSOFM-YDFGWWAZSA-N |
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| XLogP | 4.59 |
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| TPSA | 83.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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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 | 388.45 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile (CID 88996449) is 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile is CN(C)c1ccc(/C=C/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)CCF)cc1.
What is the InChIKey of 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile?
The InChIKey is PLLMDIUMEMSOFM-YDFGWWAZSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-23(12-13-24)21(20(16-27)22(29-23)18(14-25)15-26)7-5-4-6-17-8-10-19(11-9-17)28(2)3/h4-11H,12-13H2,1-3H3/b6-4+,7-5+.
What are the key properties of 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile has a molecular weight of 388.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-5-(2-fluoroethyl)-5-methylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 88996449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).