About [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
[4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 67686099) has the molecular formula C49H44O6S
and a molecular weight of 760.95 g/mol. Its IUPAC name is [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone.
Molecular Properties
| Compound Name | [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone |
|---|
| PubChem CID | 67686099 |
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| Molecular Formula | C49H44O6S |
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| Molecular Weight | 760.95 g/mol |
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| Exact Mass | 760.29 |
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| IUPAC Name | [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone |
|---|
| SMILES | COc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc(C(=O)c7ccc(C)cc7)cc6)cc5)cc4)cc3)C3CC4CC(C3)CC2C4)cc1 |
|---|
| InChI | InChI=1S/C49H44O6S/c1-32-3-5-35(6-4-32)48(50)36-7-13-42(14-8-36)54-44-19-23-46(24-20-44)56(51,52)47-25-21-45(22-26-47)55-43-17-11-38(12-18-43)49(37-9-15-41(53-2)16-10-37)39-28-33-27-34(30-39)31-40(49)29-33/h3-26,33-34,39-40H,27-31H2,1-2H3 |
|---|
| InChIKey | LLPZZJUVUDNBOS-UHFFFAOYSA-N |
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| XLogP | 11.39 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 760.95 |
| LogP ≤ 5 | 11.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone (CID 67686099) is [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone is COc1ccc(C2(c3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc(C(=O)c7ccc(C)cc7)cc6)cc5)cc4)cc3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is LLPZZJUVUDNBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44O6S/c1-32-3-5-35(6-4-32)48(50)36-7-13-42(14-8-36)54-44-19-23-46(24-20-44)56(51,52)47-25-21-45(22-26-47)55-43-17-11-38(12-18-43)49(37-9-15-41(53-2)16-10-37)39-28-33-27-34(30-39)31-40(49)29-33/h3-26,33-34,39-40H,27-31H2,1-2H3.
What are the key properties of [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone?
[4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 760.95 g/mol, XLogP of 11.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-[2-(4-methoxyphenyl)-2-adamantyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 67686099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).