About [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
[4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (PubChem CID 20609231) has the molecular formula C78H74N2O6
and a molecular weight of 1135.46 g/mol. Its IUPAC name is [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.
Molecular Properties
| Compound Name | [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate |
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| PubChem CID | 20609231 |
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| Molecular Formula | C78H74N2O6 |
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| Molecular Weight | 1135.46 g/mol |
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| Exact Mass | 1134.55 |
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| IUPAC Name | [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate |
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| SMILES | COc1ccc(CCc2ccc(N(c3cccc(C)c3)c3ccc(-c4ccc(N(c5ccc(CCc6ccc(OC(=O)Oc7ccc(C8(c9ccc(OC(C)=O)cc9)CCCCC8)cc7)cc6)cc5)c5cccc(C)c5)c(C)c4)cc3C)cc2)cc1 |
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| InChI | InChI=1S/C78H74N2O6/c1-54-12-10-14-69(50-54)79(67-34-20-59(21-35-67)16-18-61-24-38-71(83-6)39-25-61)75-46-28-63(52-56(75)3)64-29-47-76(57(4)53-64)80(70-15-11-13-55(2)51-70)68-36-22-60(23-37-68)17-19-62-26-40-73(41-27-62)85-77(82)86-74-44-32-66(33-45-74)78(48-8-7-9-49-78)65-30-42-72(43-31-65)84-58(5)81/h10-15,20-47,50-53H,7-9,16-19,48-49H2,1-6H3 |
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| InChIKey | OCTFJAMREAOVQT-UHFFFAOYSA-N |
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| XLogP | 19.86 |
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| TPSA | 77.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 86 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1135.46 |
| LogP ≤ 5 | 19.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Analyze [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The IUPAC name of [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate (CID 20609231) is [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate.
What is the SMILES notation for [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The canonical SMILES for [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is COc1ccc(CCc2ccc(N(c3cccc(C)c3)c3ccc(-c4ccc(N(c5ccc(CCc6ccc(OC(=O)Oc7ccc(C8(c9ccc(OC(C)=O)cc9)CCCCC8)cc7)cc6)cc5)c5cccc(C)c5)c(C)c4)cc3C)cc2)cc1.
What is the InChIKey of [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
The InChIKey is OCTFJAMREAOVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H74N2O6/c1-54-12-10-14-69(50-54)79(67-34-20-59(21-35-67)16-18-61-24-38-71(83-6)39-25-61)75-46-28-63(52-56(75)3)64-29-47-76(57(4)53-64)80(70-15-11-13-55(2)51-70)68-36-22-60(23-37-68)17-19-62-26-40-73(41-27-62)85-77(82)86-74-44-32-66(33-45-74)78(48-8-7-9-49-78)65-30-42-72(43-31-65)84-58(5)81/h10-15,20-47,50-53H,7-9,16-19,48-49H2,1-6H3.
What are the key properties of [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate?
[4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate has a molecular weight of 1135.46 g/mol, XLogP of 19.86, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)ethyl]-N-(3-methylphenyl)anilino]-3-methylphenyl]-2-methyl-N-(3-methylphenyl)anilino]phenyl]ethyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate is sourced from PubChem (CID 20609231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).