About 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one
2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one (PubChem CID 173458090) has the molecular formula C29H28Cl4N2O2
and a molecular weight of 578.37 g/mol. Its IUPAC name is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one.
Molecular Properties
| Compound Name | 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one |
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| PubChem CID | 173458090 |
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| Molecular Formula | C29H28Cl4N2O2 |
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| Molecular Weight | 578.37 g/mol |
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| Exact Mass | 576.09 |
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| IUPAC Name | 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one |
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| SMILES | CCCC(C(=O)c1ccccc1)N1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1 |
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| InChI | InChI=1S/C29H28Cl4N2O2/c1-2-6-26(27(36)20-7-4-3-5-8-20)34-15-16-35(19-34)29(33)28(21-9-12-23(30)13-10-21)37-18-22-11-14-24(31)17-25(22)32/h3-5,7-17,26,28-29H,2,6,18-19H2,1H3 |
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| InChIKey | CVNQWCQBUNGCIS-UHFFFAOYSA-N |
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| XLogP | 8.57 |
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| TPSA | 32.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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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 | 578.37 |
| LogP ≤ 5 | 8.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one?
The IUPAC name of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one (CID 173458090) is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one.
What is the SMILES notation for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one?
The canonical SMILES for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one is CCCC(C(=O)c1ccccc1)N1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one?
The InChIKey is CVNQWCQBUNGCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl4N2O2/c1-2-6-26(27(36)20-7-4-3-5-8-20)34-15-16-35(19-34)29(33)28(21-9-12-23(30)13-10-21)37-18-22-11-14-24(31)17-25(22)32/h3-5,7-17,26,28-29H,2,6,18-19H2,1H3.
What are the key properties of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one?
2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one has a molecular weight of 578.37 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one is sourced from PubChem (CID 173458090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).