About (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate
(E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate (PubChem CID 142954998) has the molecular formula C22H26Cl2N2O3
and a molecular weight of 437.37 g/mol. Its IUPAC name is (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate.
Molecular Properties
| Compound Name | (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate |
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| PubChem CID | 142954998 |
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| Molecular Formula | C22H26Cl2N2O3 |
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| Molecular Weight | 437.37 g/mol |
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| Exact Mass | 436.13 |
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| IUPAC Name | (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate |
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| SMILES | C/C=C(\C)Cl.C=CC(C)c1nc(C(=O)OCC)c(CC=O)n1-c1ccccc1Cl |
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| InChI | InChI=1S/C18H19ClN2O3.C4H7Cl/c1-4-12(3)17-20-16(18(23)24-5-2)15(10-11-22)21(17)14-9-7-6-8-13(14)19;1-3-4(2)5/h4,6-9,11-12H,1,5,10H2,2-3H3;3H,1-2H3/b;4-3+ |
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| InChIKey | VRJSASUEIIQIES-SCBDLNNBSA-N |
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| XLogP | 5.88 |
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| TPSA | 61.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 437.37 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate?
The IUPAC name of (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate (CID 142954998) is (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate.
What is the SMILES notation for (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate?
The canonical SMILES for (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate is C/C=C(\C)Cl.C=CC(C)c1nc(C(=O)OCC)c(CC=O)n1-c1ccccc1Cl.
What is the InChIKey of (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate?
The InChIKey is VRJSASUEIIQIES-SCBDLNNBSA-N. The full InChI is InChI=1S/C18H19ClN2O3.C4H7Cl/c1-4-12(3)17-20-16(18(23)24-5-2)15(10-11-22)21(17)14-9-7-6-8-13(14)19;1-3-4(2)5/h4,6-9,11-12H,1,5,10H2,2-3H3;3H,1-2H3/b;4-3+.
What are the key properties of (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate?
(E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate has a molecular weight of 437.37 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chlorobut-2-ene;ethyl 2-but-3-en-2-yl-1-(2-chlorophenyl)-5-(2-oxoethyl)imidazole-4-carboxylate is sourced from PubChem (CID 142954998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).