About (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide
(E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide (PubChem CID 16581691) has the molecular formula C23H18ClN3O3
and a molecular weight of 419.87 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide |
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| PubChem CID | 16581691 |
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| Molecular Formula | C23H18ClN3O3 |
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| Molecular Weight | 419.87 g/mol |
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| Exact Mass | 419.10 |
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| IUPAC Name | (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide |
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| SMILES | O=C(/C=C/c1cc2ccccc2o1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 |
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| InChI | InChI=1S/C23H18ClN3O3/c24-19-7-3-2-6-18(19)23-26-25-21(30-23)14-27(16-9-10-16)22(28)12-11-17-13-15-5-1-4-8-20(15)29-17/h1-8,11-13,16H,9-10,14H2/b12-11+ |
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| InChIKey | IKWOBXUXGFTHJF-VAWYXSNFSA-N |
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| XLogP | 5.34 |
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| TPSA | 72.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 419.87 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide (CID 16581691) is (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide is O=C(/C=C/c1cc2ccccc2o1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide?
The InChIKey is IKWOBXUXGFTHJF-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c24-19-7-3-2-6-18(19)23-26-25-21(30-23)14-27(16-9-10-16)22(28)12-11-17-13-15-5-1-4-8-20(15)29-17/h1-8,11-13,16H,9-10,14H2/b12-11+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide?
(E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide has a molecular weight of 419.87 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 16581691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).