About 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile
2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile (PubChem CID 59032448) has the molecular formula C32H34N2O2
and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile.
Molecular Properties
| Compound Name | 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile |
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| PubChem CID | 59032448 |
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| Molecular Formula | C32H34N2O2 |
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| Molecular Weight | 478.64 g/mol |
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| Exact Mass | 478.26 |
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| IUPAC Name | 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile |
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| SMILES | CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C(C)C#N)C=C(c3c(C)cc(C)cc3C)O1)C=C2C |
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| InChI | InChI=1S/C32H34N2O2/c1-8-34(9-2)26-10-11-29-21(4)14-27(35-30(29)17-26)18-28-15-25(24(7)19-33)16-31(36-28)32-22(5)12-20(3)13-23(32)6/h10-18H,8-9H2,1-7H3/b25-24?,27-18+ |
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| InChIKey | VTFFGBBLCDAHGW-YOVOZYGCSA-N |
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| XLogP | 7.93 |
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| TPSA | 45.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.64 |
| LogP ≤ 5 | 7.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile?
The IUPAC name of 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile (CID 59032448) is 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile.
What is the SMILES notation for 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile?
The canonical SMILES for 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile is CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C(C)C#N)C=C(c3c(C)cc(C)cc3C)O1)C=C2C.
What is the InChIKey of 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile?
The InChIKey is VTFFGBBLCDAHGW-YOVOZYGCSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-8-34(9-2)26-10-11-29-21(4)14-27(35-30(29)17-26)18-28-15-25(24(7)19-33)16-31(36-28)32-22(5)12-20(3)13-23(32)6/h10-18H,8-9H2,1-7H3/b25-24?,27-18+.
What are the key properties of 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile?
2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile has a molecular weight of 478.64 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile is sourced from PubChem (CID 59032448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).