About (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal
(Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal (PubChem CID 142937255) has the molecular formula C23H25F3N2O5
and a molecular weight of 466.46 g/mol. Its IUPAC name is (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal.
Molecular Properties
| Compound Name | (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal |
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| PubChem CID | 142937255 |
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| Molecular Formula | C23H25F3N2O5 |
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| Molecular Weight | 466.46 g/mol |
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| Exact Mass | 466.17 |
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| IUPAC Name | (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal |
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| SMILES | C/C(=C\O/C(=C\C=O)CN1CCOCC1)OCCOc1ccnc2cc(C(F)(F)F)ccc12 |
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| InChI | InChI=1S/C23H25F3N2O5/c1-17(16-33-19(5-9-29)15-28-7-10-30-11-8-28)31-12-13-32-22-4-6-27-21-14-18(23(24,25)26)2-3-20(21)22/h2-6,9,14,16H,7-8,10-13,15H2,1H3/b17-16+,19-5- |
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| InChIKey | XTCJPDIYCRAEFB-HWFJLCHUSA-N |
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| XLogP | 3.94 |
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| TPSA | 70.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 466.46 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal?
The IUPAC name of (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal (CID 142937255) is (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal.
What is the SMILES notation for (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal?
The canonical SMILES for (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal is C/C(=C\O/C(=C\C=O)CN1CCOCC1)OCCOc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal?
The InChIKey is XTCJPDIYCRAEFB-HWFJLCHUSA-N. The full InChI is InChI=1S/C23H25F3N2O5/c1-17(16-33-19(5-9-29)15-28-7-10-30-11-8-28)31-12-13-32-22-4-6-27-21-14-18(23(24,25)26)2-3-20(21)22/h2-6,9,14,16H,7-8,10-13,15H2,1H3/b17-16+,19-5-.
What are the key properties of (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal?
(Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal has a molecular weight of 466.46 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-morpholin-4-yl-3-[(E)-2-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethoxy]prop-1-enoxy]but-2-enal is sourced from PubChem (CID 142937255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).