About 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile
4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile (PubChem CID 67925941) has the molecular formula C44H60N2O
and a molecular weight of 632.98 g/mol. Its IUPAC name is 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile |
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| PubChem CID | 67925941 |
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| Molecular Formula | C44H60N2O |
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| Molecular Weight | 632.98 g/mol |
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| Exact Mass | 632.47 |
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| IUPAC Name | 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile |
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| SMILES | C=CCC1CC(CCCCC)CCC1C(OC(c1ccc(C#N)cc1)C1CCC(CCCCC)CC1CC=C)c1ccc(C#N)cc1 |
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| InChI | InChI=1S/C44H60N2O/c1-5-9-11-15-33-21-27-41(39(29-33)13-7-3)43(37-23-17-35(31-45)18-24-37)47-44(38-25-19-36(32-46)20-26-38)42-28-22-34(16-12-10-6-2)30-40(42)14-8-4/h7-8,17-20,23-26,33-34,39-44H,3-6,9-16,21-22,27-30H2,1-2H3 |
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| InChIKey | YJHJYVFXWLQUKY-UHFFFAOYSA-N |
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| XLogP | 12.61 |
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| TPSA | 56.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.98 |
| LogP ≤ 5 | 12.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile?
The IUPAC name of 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile (CID 67925941) is 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile.
What is the SMILES notation for 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile?
The canonical SMILES for 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile is C=CCC1CC(CCCCC)CCC1C(OC(c1ccc(C#N)cc1)C1CCC(CCCCC)CC1CC=C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile?
The InChIKey is YJHJYVFXWLQUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2O/c1-5-9-11-15-33-21-27-41(39(29-33)13-7-3)43(37-23-17-35(31-45)18-24-37)47-44(38-25-19-36(32-46)20-26-38)42-28-22-34(16-12-10-6-2)30-40(42)14-8-4/h7-8,17-20,23-26,33-34,39-44H,3-6,9-16,21-22,27-30H2,1-2H3.
What are the key properties of 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile?
4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile has a molecular weight of 632.98 g/mol, XLogP of 12.61, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyanophenyl)-(4-pentyl-2-prop-2-enylcyclohexyl)methoxy]-(4-pentyl-2-prop-2-enylcyclohexyl)methyl]benzonitrile is sourced from PubChem (CID 67925941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).