About 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86766851) has the molecular formula C29H26Cl2FN3O2
and a molecular weight of 538.45 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-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-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| PubChem CID | 86766851 |
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| Molecular Formula | C29H26Cl2FN3O2 |
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| Molecular Weight | 538.45 g/mol |
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| Exact Mass | 537.14 |
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| IUPAC Name | 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one |
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| SMILES | COc1ccc(F)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
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| InChI | InChI=1S/C29H26Cl2FN3O2/c1-15(2)34-27-25(33-28(34)22-14-20(32)9-11-24(22)37-5)29(36)35(23-13-19(31)7-6-16(23)3)26(27)21-10-8-18(30)12-17(21)4/h6-15,26H,1-5H3 |
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| InChIKey | ORAZTVIFLIRSQY-UHFFFAOYSA-N |
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| XLogP | 7.95 |
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| TPSA | 47.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 538.45 |
| LogP ≤ 5 | 7.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-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-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86766851) is 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-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-(5-fluoro-2-methoxyphenyl)-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-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ccc(F)cc1-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-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is ORAZTVIFLIRSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN3O2/c1-15(2)34-27-25(33-28(34)22-14-20(32)9-11-24(22)37-5)29(36)35(23-13-19(31)7-6-16(23)3)26(27)21-10-8-18(30)12-17(21)4/h6-15,26H,1-5H3.
What are the key properties of 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 538.45 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86766851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).