About 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol
4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol (PubChem CID 153433860) has the molecular formula C47H44O2
and a molecular weight of 640.87 g/mol. Its IUPAC name is 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol.
Molecular Properties
| Compound Name | 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol |
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| PubChem CID | 153433860 |
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| Molecular Formula | C47H44O2 |
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| Molecular Weight | 640.87 g/mol |
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| Exact Mass | 640.33 |
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| IUPAC Name | 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol |
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| SMILES | Cc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)c(C(C)(c4cccc5ccccc45)c4cccc5ccccc45)c3)c2)ccc1O |
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| InChI | InChI=1S/C47H44O2/c1-31-28-36(24-26-43(31)48)45(2,3)34-18-13-19-35(29-34)46(4,5)37-25-27-44(49)42(30-37)47(6,40-22-11-16-32-14-7-9-20-38(32)40)41-23-12-17-33-15-8-10-21-39(33)41/h7-30,48-49H,1-6H3 |
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| InChIKey | ADNUDNBSVDIUKP-UHFFFAOYSA-N |
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| XLogP | 11.72 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.87 |
| LogP ≤ 5 | 11.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol?
The IUPAC name of 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol (CID 153433860) is 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol.
What is the SMILES notation for 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol?
The canonical SMILES for 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol is Cc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)c(C(C)(c4cccc5ccccc45)c4cccc5ccccc45)c3)c2)ccc1O.
What is the InChIKey of 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol?
The InChIKey is ADNUDNBSVDIUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44O2/c1-31-28-36(24-26-43(31)48)45(2,3)34-18-13-19-35(29-34)46(4,5)37-25-27-44(49)42(30-37)47(6,40-22-11-16-32-14-7-9-20-38(32)40)41-23-12-17-33-15-8-10-21-39(33)41/h7-30,48-49H,1-6H3.
What are the key properties of 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol?
4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol has a molecular weight of 640.87 g/mol, XLogP of 11.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol is sourced from PubChem (CID 153433860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).