About [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone
[4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone (PubChem CID 67522416) has the molecular formula C58H50O4
and a molecular weight of 811.03 g/mol. Its IUPAC name is [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone.
Molecular Properties
| Compound Name | [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone |
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| PubChem CID | 67522416 |
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| Molecular Formula | C58H50O4 |
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| Molecular Weight | 811.03 g/mol |
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| Exact Mass | 810.37 |
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| IUPAC Name | [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone |
|---|
| SMILES | CCC(C)(C)c1ccc(C(=O)c2ccc(Oc3ccc(-c4ccc(OC(C)c5ccc(C(=O)c6ccc(C)cc6)cc5)c(-c5ccccc5)c4)cc3-c3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C58H50O4/c1-6-58(4,5)50-31-25-46(26-32-50)57(60)47-27-33-51(34-28-47)62-55-36-30-49(38-53(55)43-15-11-8-12-16-43)48-29-35-54(52(37-48)42-13-9-7-10-14-42)61-40(3)41-21-23-45(24-22-41)56(59)44-19-17-39(2)18-20-44/h7-38,40H,6H2,1-5H3 |
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| InChIKey | GVYPUOSHQLEETE-UHFFFAOYSA-N |
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| XLogP | 15.08 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 811.03 |
| LogP ≤ 5 | 15.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone (CID 67522416) is [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone is CCC(C)(C)c1ccc(C(=O)c2ccc(Oc3ccc(-c4ccc(OC(C)c5ccc(C(=O)c6ccc(C)cc6)cc5)c(-c5ccccc5)c4)cc3-c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone?
The InChIKey is GVYPUOSHQLEETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50O4/c1-6-58(4,5)50-31-25-46(26-32-50)57(60)47-27-33-51(34-28-47)62-55-36-30-49(38-53(55)43-15-11-8-12-16-43)48-29-35-54(52(37-48)42-13-9-7-10-14-42)61-40(3)41-21-23-45(24-22-41)56(59)44-19-17-39(2)18-20-44/h7-38,40H,6H2,1-5H3.
What are the key properties of [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone?
[4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone has a molecular weight of 811.03 g/mol, XLogP of 15.08, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]-3-phenylphenyl]-2-phenylphenoxy]ethyl]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 67522416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).