About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid (PubChem CID 15144941) has the molecular formula C26H30ClN3O2
and a molecular weight of 452.00 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid |
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| PubChem CID | 15144941 |
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| Molecular Formula | C26H30ClN3O2 |
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| Molecular Weight | 452.00 g/mol |
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| Exact Mass | 451.20 |
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| IUPAC Name | (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid |
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| SMILES | CCCCc1ncc(/C=C(\Cc2ccc(N(C)C)cc2)C(=O)O)n1Cc1ccccc1Cl |
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| InChI | InChI=1S/C26H30ClN3O2/c1-4-5-10-25-28-17-23(30(25)18-20-8-6-7-9-24(20)27)16-21(26(31)32)15-19-11-13-22(14-12-19)29(2)3/h6-9,11-14,16-17H,4-5,10,15,18H2,1-3H3,(H,31,32)/b21-16+ |
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| InChIKey | IDCBGCPWGZSCEQ-LTGZKZEYSA-N |
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| XLogP | 5.70 |
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| TPSA | 58.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 452.00 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid (CID 15144941) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc(N(C)C)cc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid?
The InChIKey is IDCBGCPWGZSCEQ-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c1-4-5-10-25-28-17-23(30(25)18-20-8-6-7-9-24(20)27)16-21(26(31)32)15-19-11-13-22(14-12-19)29(2)3/h6-9,11-14,16-17H,4-5,10,15,18H2,1-3H3,(H,31,32)/b21-16+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid has a molecular weight of 452.00 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[[4-(dimethylamino)phenyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 15144941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).