About 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667572) has the molecular formula C34H33F3N4O2
and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile |
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| PubChem CID | 86667572 |
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| Molecular Formula | C34H33F3N4O2 |
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| Molecular Weight | 586.66 g/mol |
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| Exact Mass | 586.26 |
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| IUPAC Name | 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile |
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| SMILES | CCCCN(CCCC)c1ccc(C=CC=CC2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)c(OC)c1 |
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| InChI | InChI=1S/C34H33F3N4O2/c1-4-6-19-41(20-7-5-2)28-18-17-25(31(21-28)42-3)13-11-12-16-30-29(24-40)32(26(22-38)23-39)43-33(30,34(35,36)37)27-14-9-8-10-15-27/h8-18,21H,4-7,19-20H2,1-3H3 |
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| InChIKey | APCSAWGRGWHLNT-UHFFFAOYSA-N |
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| XLogP | 8.28 |
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| TPSA | 93.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.66 |
| LogP ≤ 5 | 8.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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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Analyze 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667572) is 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C=CC=CC2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is APCSAWGRGWHLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O2/c1-4-6-19-41(20-7-5-2)28-18-17-25(31(21-28)42-3)13-11-12-16-30-29(24-40)32(26(22-38)23-39)43-33(30,34(35,36)37)27-14-9-8-10-15-27/h8-18,21H,4-7,19-20H2,1-3H3.
What are the key properties of 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 586.66 g/mol, XLogP of 8.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).