About 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86766993) has the molecular formula C30H29Cl2N3O
and a molecular weight of 518.49 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
Molecular Properties
| Compound Name | 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| PubChem CID | 86766993 |
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| Molecular Formula | C30H29Cl2N3O |
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| Molecular Weight | 518.49 g/mol |
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| Exact Mass | 517.17 |
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| IUPAC Name | 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| SMILES | CCc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
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| InChI | InChI=1S/C30H29Cl2N3O/c1-6-20-9-7-8-10-24(20)29-33-26-28(34(29)17(2)3)27(23-14-13-21(31)15-19(23)5)35(30(26)36)25-16-22(32)12-11-18(25)4/h7-17,27H,6H2,1-5H3 |
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| InChIKey | JYHLEWWCXRHGDJ-UHFFFAOYSA-N |
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| XLogP | 8.37 |
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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 | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.49 |
| LogP ≤ 5 | 8.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86766993) is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is CCc1ccccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is JYHLEWWCXRHGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O/c1-6-20-9-7-8-10-24(20)29-33-26-28(34(29)17(2)3)27(23-14-13-21(31)15-19(23)5)35(30(26)36)25-16-22(32)12-11-18(25)4/h7-17,27H,6H2,1-5H3.
What are the key properties of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 518.49 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-ethylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86766993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).