About ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 71762769) has the molecular formula C39H37N3O4
and a molecular weight of 611.74 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
Molecular Properties
| Compound Name | ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate |
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| PubChem CID | 71762769 |
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| Molecular Formula | C39H37N3O4 |
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| Molecular Weight | 611.74 g/mol |
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| Exact Mass | 611.28 |
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| IUPAC Name | ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate |
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| SMILES | CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccc(O)cc2)cc1 |
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| InChI | InChI=1S/C39H37N3O4/c1-3-46-38(44)39(32-12-8-5-9-13-32)36(30-16-20-33(21-17-30)40-26-28-14-22-34(43)23-15-28)42(27-29-10-6-4-7-11-29)37(41-39)31-18-24-35(45-2)25-19-31/h4-25,36,40,43H,3,26-27H2,1-2H3/t36-,39-/m1/s1 |
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| InChIKey | PFYNYWKUJMRDPO-AEGYFVCZSA-N |
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| XLogP | 7.48 |
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| TPSA | 83.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.74 |
| LogP ≤ 5 | 7.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 71762769) is ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccc(O)cc2)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is PFYNYWKUJMRDPO-AEGYFVCZSA-N. The full InChI is InChI=1S/C39H37N3O4/c1-3-46-38(44)39(32-12-8-5-9-13-32)36(30-16-20-33(21-17-30)40-26-28-14-22-34(43)23-15-28)42(27-29-10-6-4-7-11-29)37(41-39)31-18-24-35(45-2)25-19-31/h4-25,36,40,43H,3,26-27H2,1-2H3/t36-,39-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71762769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).