About ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate
ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate (PubChem CID 167709490) has the molecular formula C26H26Cl2N4O5
and a molecular weight of 545.42 g/mol. Its IUPAC name is ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate.
Molecular Properties
| Compound Name | ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate |
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| PubChem CID | 167709490 |
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| Molecular Formula | C26H26Cl2N4O5 |
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| Molecular Weight | 545.42 g/mol |
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| Exact Mass | 544.13 |
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| IUPAC Name | ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate |
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| SMILES | CCOC(=O)CC(=O)/C(C#N)=N/Cc1cc(Cl)c(Oc2ccc3nc(OC)n(C(C)(C)C)c3c2)c(Cl)c1 |
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| InChI | InChI=1S/C26H26Cl2N4O5/c1-6-36-23(34)12-22(33)20(13-29)30-14-15-9-17(27)24(18(28)10-15)37-16-7-8-19-21(11-16)32(26(2,3)4)25(31-19)35-5/h7-11H,6,12,14H2,1-5H3/b30-20+ |
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| InChIKey | VEWKGIQDDJMLHS-TWKHWXDSSA-N |
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| XLogP | 5.89 |
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| TPSA | 115.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.42 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate?
The IUPAC name of ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate (CID 167709490) is ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate is CCOC(=O)CC(=O)/C(C#N)=N/Cc1cc(Cl)c(Oc2ccc3nc(OC)n(C(C)(C)C)c3c2)c(Cl)c1.
What is the InChIKey of ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate?
The InChIKey is VEWKGIQDDJMLHS-TWKHWXDSSA-N. The full InChI is InChI=1S/C26H26Cl2N4O5/c1-6-36-23(34)12-22(33)20(13-29)30-14-15-9-17(27)24(18(28)10-15)37-16-7-8-19-21(11-16)32(26(2,3)4)25(31-19)35-5/h7-11H,6,12,14H2,1-5H3/b30-20+.
What are the key properties of ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate?
ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate has a molecular weight of 545.42 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]methylimino]-4-cyano-3-oxobutanoate is sourced from PubChem (CID 167709490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).