About [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
[2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone (PubChem CID 122552372) has the molecular formula C25H27FN2O2
and a molecular weight of 406.50 g/mol. Its IUPAC name is [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone.
Molecular Properties
| Compound Name | [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone |
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| PubChem CID | 122552372 |
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| Molecular Formula | C25H27FN2O2 |
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| Molecular Weight | 406.50 g/mol |
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| Exact Mass | 406.21 |
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| IUPAC Name | [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone |
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| SMILES | C=C(C)/C=N/C(=C\C)c1ccc(-c2ccccc2C(=O)N2CCO[C@@H](C)C2)cc1F |
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| InChI | InChI=1S/C25H27FN2O2/c1-5-24(27-15-17(2)3)22-11-10-19(14-23(22)26)20-8-6-7-9-21(20)25(29)28-12-13-30-18(4)16-28/h5-11,14-15,18H,2,12-13,16H2,1,3-4H3/b24-5-,27-15+/t18-/m0/s1 |
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| InChIKey | IIYMJYMWPQXVSG-HGENXOQFSA-N |
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| XLogP | 5.36 |
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| TPSA | 41.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 406.50 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone (CID 122552372) is [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone is C=C(C)/C=N/C(=C\C)c1ccc(-c2ccccc2C(=O)N2CCO[C@@H](C)C2)cc1F.
What is the InChIKey of [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
The InChIKey is IIYMJYMWPQXVSG-HGENXOQFSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-5-24(27-15-17(2)3)22-11-10-19(14-23(22)26)20-8-6-7-9-21(20)25(29)28-12-13-30-18(4)16-28/h5-11,14-15,18H,2,12-13,16H2,1,3-4H3/b24-5-,27-15+/t18-/m0/s1.
What are the key properties of [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
[2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone has a molecular weight of 406.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 122552372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).