About methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate (PubChem CID 91307758) has the molecular formula C39H39ClN2O5
and a molecular weight of 651.20 g/mol. Its IUPAC name is methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate |
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| PubChem CID | 91307758 |
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| Molecular Formula | C39H39ClN2O5 |
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| Molecular Weight | 651.20 g/mol |
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| Exact Mass | 650.25 |
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| IUPAC Name | methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate |
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| SMILES | COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc(C(=O)OC(C)(C)C)cc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1 |
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| InChI | InChI=1S/C39H39ClN2O5/c1-39(2,3)47-38(44)27-10-11-29(33(22-27)25-12-17-30(40)18-13-25)24-46-32-19-14-26(15-20-32)36-41-34-23-28(37(43)45-4)16-21-35(34)42(36)31-8-6-5-7-9-31/h10-23,31H,5-9,24H2,1-4H3 |
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| InChIKey | SFGAWHRLMPBKLY-UHFFFAOYSA-N |
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| XLogP | 9.85 |
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| TPSA | 79.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 651.20 |
| LogP ≤ 5 | 9.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate (CID 91307758) is methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc(C(=O)OC(C)(C)C)cc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
The InChIKey is SFGAWHRLMPBKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN2O5/c1-39(2,3)47-38(44)27-10-11-29(33(22-27)25-12-17-30(40)18-13-25)24-46-32-19-14-26(15-20-32)36-41-34-23-28(37(43)45-4)16-21-35(34)42(36)31-8-6-5-7-9-31/h10-23,31H,5-9,24H2,1-4H3.
What are the key properties of methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate?
methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate has a molecular weight of 651.20 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate is sourced from PubChem (CID 91307758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).