About 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol
2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol (PubChem CID 23655936) has the molecular formula C32H32O6
and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol.
Molecular Properties
| Compound Name | 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol |
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| PubChem CID | 23655936 |
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| Molecular Formula | C32H32O6 |
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| Molecular Weight | 512.60 g/mol |
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| Exact Mass | 512.22 |
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| IUPAC Name | 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol |
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| SMILES | COc1ccc(C(CCc2ccc(O)cc2OC)c2c(O)cc(OC)cc2/C=C/c2ccc(O)cc2)cc1 |
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| InChI | InChI=1S/C32H32O6/c1-36-27-15-9-22(10-16-27)29(17-11-23-8-14-26(34)19-31(23)38-3)32-24(18-28(37-2)20-30(32)35)7-4-21-5-12-25(33)13-6-21/h4-10,12-16,18-20,29,33-35H,11,17H2,1-3H3/b7-4+ |
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| InChIKey | XZVDYCHPJWUZFS-QPJJXVBHSA-N |
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| XLogP | 6.76 |
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| TPSA | 88.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.60 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol?
The IUPAC name of 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol (CID 23655936) is 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol.
What is the SMILES notation for 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol?
The canonical SMILES for 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol is COc1ccc(C(CCc2ccc(O)cc2OC)c2c(O)cc(OC)cc2/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol?
The InChIKey is XZVDYCHPJWUZFS-QPJJXVBHSA-N. The full InChI is InChI=1S/C32H32O6/c1-36-27-15-9-22(10-16-27)29(17-11-23-8-14-26(34)19-31(23)38-3)32-24(18-28(37-2)20-30(32)35)7-4-21-5-12-25(33)13-6-21/h4-10,12-16,18-20,29,33-35H,11,17H2,1-3H3/b7-4+.
What are the key properties of 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol?
2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol has a molecular weight of 512.60 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol is sourced from PubChem (CID 23655936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).