About ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate
ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate (PubChem CID 142088150) has the molecular formula C32H31BrN2O5
and a molecular weight of 603.51 g/mol. Its IUPAC name is ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate |
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| PubChem CID | 142088150 |
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| Molecular Formula | C32H31BrN2O5 |
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| Molecular Weight | 603.51 g/mol |
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| Exact Mass | 602.14 |
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| IUPAC Name | ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate |
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| SMILES | CCCCOC(=O)COc1ccc(-c2nc(-c3ccc(/C=C/C(=O)OCC)cc3)[nH]c2-c2ccc(Br)cc2)cc1 |
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| InChI | InChI=1S/C32H31BrN2O5/c1-3-5-20-39-29(37)21-40-27-17-13-24(14-18-27)31-30(23-11-15-26(33)16-12-23)34-32(35-31)25-9-6-22(7-10-25)8-19-28(36)38-4-2/h6-19H,3-5,20-21H2,1-2H3,(H,34,35)/b19-8+ |
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| InChIKey | QUGHMBNVSHCBLM-UFWORHAWSA-N |
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| XLogP | 7.47 |
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| TPSA | 90.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.51 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate (CID 142088150) is ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate is CCCCOC(=O)COc1ccc(-c2nc(-c3ccc(/C=C/C(=O)OCC)cc3)[nH]c2-c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
The InChIKey is QUGHMBNVSHCBLM-UFWORHAWSA-N. The full InChI is InChI=1S/C32H31BrN2O5/c1-3-5-20-39-29(37)21-40-27-17-13-24(14-18-27)31-30(23-11-15-26(33)16-12-23)34-32(35-31)25-9-6-22(7-10-25)8-19-28(36)38-4-2/h6-19H,3-5,20-21H2,1-2H3,(H,34,35)/b19-8+.
What are the key properties of ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate has a molecular weight of 603.51 g/mol, XLogP of 7.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[5-(4-bromophenyl)-4-[4-(2-butoxy-2-oxoethoxy)phenyl]-1H-imidazol-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 142088150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).