About [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol
[5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol (PubChem CID 123245241) has the molecular formula C36H45NO6
and a molecular weight of 587.76 g/mol. Its IUPAC name is [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol.
Molecular Properties
| Compound Name | [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol |
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| PubChem CID | 123245241 |
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| Molecular Formula | C36H45NO6 |
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| Molecular Weight | 587.76 g/mol |
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| Exact Mass | 587.32 |
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| IUPAC Name | [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol |
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| SMILES | C=C(OC)c1ccccc1C=C(C)COC1CNCC(CO)C1c1ccc(OCCCOCc2ccccc2OC)cc1 |
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| InChI | InChI=1S/C36H45NO6/c1-26(20-29-10-5-7-12-33(29)27(2)39-3)24-43-35-22-37-21-31(23-38)36(35)28-14-16-32(17-15-28)42-19-9-18-41-25-30-11-6-8-13-34(30)40-4/h5-8,10-17,20,31,35-38H,2,9,18-19,21-25H2,1,3-4H3 |
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| InChIKey | PAZTXVBJRLOOLR-UHFFFAOYSA-N |
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| XLogP | 6.08 |
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| TPSA | 78.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.76 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?
The IUPAC name of [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol (CID 123245241) is [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol.
What is the SMILES notation for [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?
The canonical SMILES for [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol is C=C(OC)c1ccccc1C=C(C)COC1CNCC(CO)C1c1ccc(OCCCOCc2ccccc2OC)cc1.
What is the InChIKey of [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?
The InChIKey is PAZTXVBJRLOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO6/c1-26(20-29-10-5-7-12-33(29)27(2)39-3)24-43-35-22-37-21-31(23-38)36(35)28-14-16-32(17-15-28)42-19-9-18-41-25-30-11-6-8-13-34(30)40-4/h5-8,10-17,20,31,35-38H,2,9,18-19,21-25H2,1,3-4H3.
What are the key properties of [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?
[5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol has a molecular weight of 587.76 g/mol, XLogP of 6.08, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol is sourced from PubChem (CID 123245241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).