About 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol
2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol (PubChem CID 140958789) has the molecular formula C50H40O4
and a molecular weight of 704.87 g/mol. Its IUPAC name is 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol.
Molecular Properties
| Compound Name | 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol |
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| PubChem CID | 140958789 |
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| Molecular Formula | C50H40O4 |
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| Molecular Weight | 704.87 g/mol |
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| Exact Mass | 704.29 |
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| IUPAC Name | 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol |
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| SMILES | C=CCC(COc1ccccc1-c1cccc(-c2cccc3ccccc23)c1O)COc1ccccc1-c1cccc(-c2cccc3ccccc23)c1O |
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| InChI | InChI=1S/C50H40O4/c1-2-15-34(32-53-47-30-9-7-22-41(47)45-28-13-26-43(49(45)51)39-24-11-18-35-16-3-5-20-37(35)39)33-54-48-31-10-8-23-42(48)46-29-14-27-44(50(46)52)40-25-12-19-36-17-4-6-21-38(36)40/h2-14,16-31,34,51-52H,1,15,32-33H2 |
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| InChIKey | JJNPXXNKEQBFNV-UHFFFAOYSA-N |
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| XLogP | 12.72 |
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| TPSA | 58.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 704.87 |
| LogP ≤ 5 | 12.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol?
The IUPAC name of 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol (CID 140958789) is 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol.
What is the SMILES notation for 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol?
The canonical SMILES for 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol is C=CCC(COc1ccccc1-c1cccc(-c2cccc3ccccc23)c1O)COc1ccccc1-c1cccc(-c2cccc3ccccc23)c1O.
What is the InChIKey of 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol?
The InChIKey is JJNPXXNKEQBFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40O4/c1-2-15-34(32-53-47-30-9-7-22-41(47)45-28-13-26-43(49(45)51)39-24-11-18-35-16-3-5-20-37(35)39)33-54-48-31-10-8-23-42(48)46-29-14-27-44(50(46)52)40-25-12-19-36-17-4-6-21-38(36)40/h2-14,16-31,34,51-52H,1,15,32-33H2.
What are the key properties of 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol?
2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol has a molecular weight of 704.87 g/mol, XLogP of 12.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-(2-hydroxy-3-naphthalen-1-ylphenyl)phenoxy]methyl]pent-4-enoxy]phenyl]-6-naphthalen-1-ylphenol is sourced from PubChem (CID 140958789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).