About 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile
4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile (PubChem CID 67863800) has the molecular formula C38H46F2N2O
and a molecular weight of 584.80 g/mol. Its IUPAC name is 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile |
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| PubChem CID | 67863800 |
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| Molecular Formula | C38H46F2N2O |
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| Molecular Weight | 584.80 g/mol |
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| Exact Mass | 584.36 |
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| IUPAC Name | 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile |
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| SMILES | CCCC1CCC(C(=CCOCC=C(c2ccc(C#N)cc2F)C2CCC(CCC)CC2)c2ccc(C#N)cc2F)CC1 |
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| InChI | InChI=1S/C38H46F2N2O/c1-3-5-27-7-13-31(14-8-27)33(35-17-11-29(25-41)23-37(35)39)19-21-43-22-20-34(32-15-9-28(6-4-2)10-16-32)36-18-12-30(26-42)24-38(36)40/h11-12,17-20,23-24,27-28,31-32H,3-10,13-16,21-22H2,1-2H3 |
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| InChIKey | BPPZVLNSOLZTIJ-UHFFFAOYSA-N |
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| XLogP | 10.40 |
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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 | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.80 |
| LogP ≤ 5 | 10.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile (CID 67863800) is 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile is CCCC1CCC(C(=CCOCC=C(c2ccc(C#N)cc2F)C2CCC(CCC)CC2)c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile?
The InChIKey is BPPZVLNSOLZTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N2O/c1-3-5-27-7-13-31(14-8-27)33(35-17-11-29(25-41)23-37(35)39)19-21-43-22-20-34(32-15-9-28(6-4-2)10-16-32)36-18-12-30(26-42)24-38(36)40/h11-12,17-20,23-24,27-28,31-32H,3-10,13-16,21-22H2,1-2H3.
What are the key properties of 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile?
4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile has a molecular weight of 584.80 g/mol, XLogP of 10.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-cyano-2-fluorophenyl)-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]-3-fluorobenzonitrile is sourced from PubChem (CID 67863800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).