About (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile (PubChem CID 59032438) has the molecular formula C26H32N2O
and a molecular weight of 388.56 g/mol. Its IUPAC name is (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile.
Molecular Properties
| Compound Name | (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile |
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| PubChem CID | 59032438 |
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| Molecular Formula | C26H32N2O |
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| Molecular Weight | 388.56 g/mol |
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| Exact Mass | 388.25 |
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| IUPAC Name | (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile |
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| SMILES | CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C(/C)C#N)CC(C)(C)C1)C=C2C |
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| InChI | InChI=1S/C26H32N2O/c1-7-28(8-2)22-9-10-24-18(3)11-23(29-25(24)14-22)13-20-12-21(19(4)17-27)16-26(5,6)15-20/h9-14H,7-8,15-16H2,1-6H3/b21-19+,23-13+ |
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| InChIKey | VZHVSHWFMPTPPT-UXHMXHIZSA-N |
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| XLogP | 6.80 |
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| TPSA | 36.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 388.56 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile?
The IUPAC name of (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile (CID 59032438) is (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile.
What is the SMILES notation for (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile?
The canonical SMILES for (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile is CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C(/C)C#N)CC(C)(C)C1)C=C2C.
What is the InChIKey of (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile?
The InChIKey is VZHVSHWFMPTPPT-UXHMXHIZSA-N. The full InChI is InChI=1S/C26H32N2O/c1-7-28(8-2)22-9-10-24-18(3)11-23(29-25(24)14-22)13-20-12-21(19(4)17-27)16-26(5,6)15-20/h9-14H,7-8,15-16H2,1-6H3/b21-19+,23-13+.
What are the key properties of (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile?
(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile has a molecular weight of 388.56 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile is sourced from PubChem (CID 59032438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).