About 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine
4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine (PubChem CID 89178988) has the molecular formula C32H33F3N2O2
and a molecular weight of 534.62 g/mol. Its IUPAC name is 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine.
Molecular Properties
| Compound Name | 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine |
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| PubChem CID | 89178988 |
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| Molecular Formula | C32H33F3N2O2 |
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| Molecular Weight | 534.62 g/mol |
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| Exact Mass | 534.25 |
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| IUPAC Name | 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine |
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| SMILES | FC(F)(F)Cc1c(/C=C/c2ccc(N3CCOCC3)cc2)cccc1/C=C/c1ccc(N2CCOCC2)cc1 |
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| InChI | InChI=1S/C32H33F3N2O2/c33-32(34,35)24-31-27(10-4-25-6-12-29(13-7-25)36-16-20-38-21-17-36)2-1-3-28(31)11-5-26-8-14-30(15-9-26)37-18-22-39-23-19-37/h1-15H,16-24H2/b10-4+,11-5+ |
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| InChIKey | XHZPVSUTXSAVTI-ZVSIBQGLSA-N |
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| XLogP | 6.81 |
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| TPSA | 24.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.62 |
| LogP ≤ 5 | 6.81 |
| 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': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine?
The IUPAC name of 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine (CID 89178988) is 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine is FC(F)(F)Cc1c(/C=C/c2ccc(N3CCOCC3)cc2)cccc1/C=C/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine?
The InChIKey is XHZPVSUTXSAVTI-ZVSIBQGLSA-N. The full InChI is InChI=1S/C32H33F3N2O2/c33-32(34,35)24-31-27(10-4-25-6-12-29(13-7-25)36-16-20-38-21-17-36)2-1-3-28(31)11-5-26-8-14-30(15-9-26)37-18-22-39-23-19-37/h1-15H,16-24H2/b10-4+,11-5+.
What are the key properties of 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine?
4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine has a molecular weight of 534.62 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenyl]morpholine is sourced from PubChem (CID 89178988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).