About 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide
2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide (PubChem CID 162685533) has the molecular formula C20H16F3N3O4
and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide.
Molecular Properties
| Compound Name | 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide |
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| PubChem CID | 162685533 |
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| Molecular Formula | C20H16F3N3O4 |
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| Molecular Weight | 419.36 g/mol |
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| Exact Mass | 419.11 |
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| IUPAC Name | 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide |
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| SMILES | C=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)NO |
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| InChI | InChI=1S/C20H16F3N3O4/c1-11(19(27)26-28)10-25-17-8-15(18-14(6-7-29-18)16(17)9-24)12-2-4-13(5-3-12)30-20(21,22)23/h2-5,8,25,28H,1,6-7,10H2,(H,26,27) |
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| InChIKey | APBLUHIZDWYDCV-UHFFFAOYSA-N |
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| XLogP | 3.53 |
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| TPSA | 103.61 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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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 | 419.36 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide (CID 162685533) is 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide is C=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)NO.
What is the InChIKey of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide?
The InChIKey is APBLUHIZDWYDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-11(19(27)26-28)10-25-17-8-15(18-14(6-7-29-18)16(17)9-24)12-2-4-13(5-3-12)30-20(21,22)23/h2-5,8,25,28H,1,6-7,10H2,(H,26,27).
What are the key properties of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide?
2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide has a molecular weight of 419.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 162685533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).