About (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
(E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25266259) has the molecular formula C21H19FN2O3
and a molecular weight of 366.39 g/mol. Its IUPAC name is (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide |
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| PubChem CID | 25266259 |
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| Molecular Formula | C21H19FN2O3 |
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| Molecular Weight | 366.39 g/mol |
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| Exact Mass | 366.14 |
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| IUPAC Name | (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide |
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| SMILES | O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)cc2)cc1)NO |
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| InChI | InChI=1S/C21H19FN2O3/c22-17-8-6-16(7-9-17)19(21(26)23-18-10-11-18)13-15-3-1-14(2-4-15)5-12-20(25)24-27/h1-9,12-13,18,27H,10-11H2,(H,23,26)(H,24,25)/b12-5+,19-13+ |
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| InChIKey | UCGIRTKSSBPPNP-OGQSDRRVSA-N |
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| XLogP | 3.16 |
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| TPSA | 78.43 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 27 |
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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 | 366.39 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25266259) is (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)cc2)cc1)NO.
What is the InChIKey of (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is UCGIRTKSSBPPNP-OGQSDRRVSA-N. The full InChI is InChI=1S/C21H19FN2O3/c22-17-8-6-16(7-9-17)19(21(26)23-18-10-11-18)13-15-3-1-14(2-4-15)5-12-20(25)24-27/h1-9,12-13,18,27H,10-11H2,(H,23,26)(H,24,25)/b12-5+,19-13+.
What are the key properties of (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 366.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-2-(4-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25266259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).