About 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667568) has the molecular formula C32H31F3N4O2
and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile |
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| PubChem CID | 86667568 |
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| Molecular Formula | C32H31F3N4O2 |
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| Molecular Weight | 560.62 g/mol |
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| Exact Mass | 560.24 |
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| IUPAC Name | 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile |
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| SMILES | CCCCN(CCCC)c1ccc(C=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/C32H31F3N4O2/c1-4-6-17-39(18-7-5-2)26-15-13-23(29(19-26)40-3)14-16-28-27(22-38)30(24(20-36)21-37)41-31(28,32(33,34)35)25-11-9-8-10-12-25/h8-16,19H,4-7,17-18H2,1-3H3 |
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| InChIKey | JOGKESWGNNOQDB-UHFFFAOYSA-N |
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| XLogP | 7.72 |
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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 | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.62 |
| LogP ≤ 5 | 7.72 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667568) is 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C=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-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is JOGKESWGNNOQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O2/c1-4-6-17-39(18-7-5-2)26-15-13-23(29(19-26)40-3)14-16-28-27(22-38)30(24(20-36)21-37)41-31(28,32(33,34)35)25-11-9-8-10-12-25/h8-16,19H,4-7,17-18H2,1-3H3.
What are the key properties of 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 560.62 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).