About [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
[4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 122525465) has the molecular formula C47H44O5S
and a molecular weight of 720.93 g/mol. Its IUPAC name is [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone.
Molecular Properties
| Compound Name | [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone |
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| PubChem CID | 122525465 |
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| Molecular Formula | C47H44O5S |
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| Molecular Weight | 720.93 g/mol |
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| Exact Mass | 720.29 |
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| IUPAC Name | [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone |
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| SMILES | COc1ccc(C2(c3ccc(CCc4ccc(S(=O)(=O)c5ccc(Oc6ccc(C(=O)c7ccc(C)cc7)cc6)cc5)cc4)cc3)CCCCC2)cc1 |
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| InChI | InChI=1S/C47H44O5S/c1-34-6-14-37(15-7-34)46(48)38-16-22-42(23-17-38)52-43-26-30-45(31-27-43)53(49,50)44-28-12-36(13-29-44)9-8-35-10-18-39(19-11-35)47(32-4-3-5-33-47)40-20-24-41(51-2)25-21-40/h6-7,10-31H,3-5,8-9,32-33H2,1-2H3 |
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| InChIKey | YUWJYNZPFQMNJI-UHFFFAOYSA-N |
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| XLogP | 10.90 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 720.93 |
| LogP ≤ 5 | 10.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone (CID 122525465) is [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone is COc1ccc(C2(c3ccc(CCc4ccc(S(=O)(=O)c5ccc(Oc6ccc(C(=O)c7ccc(C)cc7)cc6)cc5)cc4)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is YUWJYNZPFQMNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44O5S/c1-34-6-14-37(15-7-34)46(48)38-16-22-42(23-17-38)52-43-26-30-45(31-27-43)53(49,50)44-28-12-36(13-29-44)9-8-35-10-18-39(19-11-35)47(32-4-3-5-33-47)40-20-24-41(51-2)25-21-40/h6-7,10-31H,3-5,8-9,32-33H2,1-2H3.
What are the key properties of [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone?
[4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 720.93 g/mol, XLogP of 10.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-[4-[1-(4-methoxyphenyl)cyclohexyl]phenyl]ethyl]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 122525465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).