About 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile
4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile (PubChem CID 67925940) has the molecular formula C44H60N2O
and a molecular weight of 632.98 g/mol. Its IUPAC name is 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile.
Molecular Properties
| Compound Name | 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile |
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| PubChem CID | 67925940 |
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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-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile |
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| SMILES | C=CCc1cc(C#N)ccc1C(OC(c1ccc(C#N)cc1CC=C)C1CCC(CCCCC)CC1)C1CCC(CCCCC)CC1 |
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| InChI | InChI=1S/C44H60N2O/c1-5-9-11-15-33-17-23-37(24-18-33)43(41-27-21-35(31-45)29-39(41)13-7-3)47-44(38-25-19-34(20-26-38)16-12-10-6-2)42-28-22-36(32-46)30-40(42)14-8-4/h7-8,21-22,27-30,33-34,37-38,43-44H,3-6,9-20,23-26H2,1-2H3 |
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| InChIKey | BEXXCMWAZGRZKJ-UHFFFAOYSA-N |
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| XLogP | 12.46 |
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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 | 12.46 |
| 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-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile?
The IUPAC name of 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile (CID 67925940) is 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile.
What is the SMILES notation for 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile?
The canonical SMILES for 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile is C=CCc1cc(C#N)ccc1C(OC(c1ccc(C#N)cc1CC=C)C1CCC(CCCCC)CC1)C1CCC(CCCCC)CC1.
What is the InChIKey of 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile?
The InChIKey is BEXXCMWAZGRZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2O/c1-5-9-11-15-33-17-23-37(24-18-33)43(41-27-21-35(31-45)29-39(41)13-7-3)47-44(38-25-19-34(20-26-38)16-12-10-6-2)42-28-22-36(32-46)30-40(42)14-8-4/h7-8,21-22,27-30,33-34,37-38,43-44H,3-6,9-20,23-26H2,1-2H3.
What are the key properties of 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile?
4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile has a molecular weight of 632.98 g/mol, XLogP of 12.46, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyano-2-prop-2-enylphenyl)-(4-pentylcyclohexyl)methoxy]-(4-pentylcyclohexyl)methyl]-3-prop-2-enylbenzonitrile is sourced from PubChem (CID 67925940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).