About [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 11386417) has the molecular formula C26H20Cl3N3O
and a molecular weight of 496.83 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
Molecular Properties
| Compound Name | [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone |
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| PubChem CID | 11386417 |
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| Molecular Formula | C26H20Cl3N3O |
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| Molecular Weight | 496.83 g/mol |
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| Exact Mass | 495.07 |
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| IUPAC Name | [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone |
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| SMILES | Cc1c(C(=O)N2CCc3ccccc3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C26H20Cl3N3O/c1-16-24(26(33)31-13-12-17-4-2-3-5-18(17)15-31)30-25(22-11-8-20(28)14-23(22)29)32(16)21-9-6-19(27)7-10-21/h2-11,14H,12-13,15H2,1H3 |
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| InChIKey | PGXDLZYAKFSBNC-UHFFFAOYSA-N |
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| XLogP | 7.01 |
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| TPSA | 38.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.83 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 11386417) is [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1c(C(=O)N2CCc3ccccc3C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is PGXDLZYAKFSBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3N3O/c1-16-24(26(33)31-13-12-17-4-2-3-5-18(17)15-31)30-25(22-11-8-20(28)14-23(22)29)32(16)21-9-6-19(27)7-10-21/h2-11,14H,12-13,15H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 496.83 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 11386417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).