About [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate
[3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate (PubChem CID 150755080) has the molecular formula C39H39Cl2N3O3
and a molecular weight of 668.67 g/mol. Its IUPAC name is [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate.
Molecular Properties
| Compound Name | [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate |
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| PubChem CID | 150755080 |
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| Molecular Formula | C39H39Cl2N3O3 |
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| Molecular Weight | 668.67 g/mol |
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| Exact Mass | 667.24 |
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| IUPAC Name | [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate |
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| SMILES | CC(=O)OCNc1cccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(OCCC4CCCCC4)cc3)cc2)c1 |
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| InChI | InChI=1S/C39H39Cl2N3O3/c1-27(45)47-26-42-33-8-5-9-34(24-33)44-25-38(36-19-16-32(40)23-37(36)41)43-39(44)22-29-10-12-30(13-11-29)31-14-17-35(18-15-31)46-21-20-28-6-3-2-4-7-28/h5,8-19,23-25,28,42H,2-4,6-7,20-22,26H2,1H3 |
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| InChIKey | JWRJYQUHKLIUQP-UHFFFAOYSA-N |
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| XLogP | 10.39 |
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| TPSA | 65.38 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 | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.67 |
| LogP ≤ 5 | 10.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate?
The IUPAC name of [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate (CID 150755080) is [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate.
What is the SMILES notation for [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate?
The canonical SMILES for [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate is CC(=O)OCNc1cccc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(OCCC4CCCCC4)cc3)cc2)c1.
What is the InChIKey of [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate?
The InChIKey is JWRJYQUHKLIUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2N3O3/c1-27(45)47-26-42-33-8-5-9-34(24-33)44-25-38(36-19-16-32(40)23-37(36)41)43-39(44)22-29-10-12-30(13-11-29)31-14-17-35(18-15-31)46-21-20-28-6-3-2-4-7-28/h5,8-19,23-25,28,42H,2-4,6-7,20-22,26H2,1H3.
What are the key properties of [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate?
[3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate has a molecular weight of 668.67 g/mol, XLogP of 10.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[4-[4-(2-cyclohexylethoxy)phenyl]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]anilino]methyl acetate is sourced from PubChem (CID 150755080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).