About (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane (PubChem CID 90814844) has the molecular formula C28H37NO4
and a molecular weight of 451.61 g/mol. Its IUPAC name is (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane.
Molecular Properties
| Compound Name | (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane |
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| PubChem CID | 90814844 |
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| Molecular Formula | C28H37NO4 |
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| Molecular Weight | 451.61 g/mol |
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| Exact Mass | 451.27 |
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| IUPAC Name | (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane |
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| SMILES | C/C=C/COc1cc(C)c(OCC#CCOc2ccc(/C(CC)=N\OC)cc2)c(C)c1.CC |
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| InChI | InChI=1S/C26H31NO4.C2H6/c1-6-8-15-30-24-18-20(3)26(21(4)19-24)31-17-10-9-16-29-23-13-11-22(12-14-23)25(7-2)27-28-5;1-2/h6,8,11-14,18-19H,7,15-17H2,1-5H3;1-2H3/b8-6+,27-25-; |
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| InChIKey | BXXCAYSOLQHTCE-NKDVKKLFSA-N |
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| XLogP | 6.51 |
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| TPSA | 49.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.61 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane?
The IUPAC name of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane (CID 90814844) is (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane.
What is the SMILES notation for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane?
The canonical SMILES for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane is C/C=C/COc1cc(C)c(OCC#CCOc2ccc(/C(CC)=N\OC)cc2)c(C)c1.CC.
What is the InChIKey of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane?
The InChIKey is BXXCAYSOLQHTCE-NKDVKKLFSA-N. The full InChI is InChI=1S/C26H31NO4.C2H6/c1-6-8-15-30-24-18-20(3)26(21(4)19-24)31-17-10-9-16-29-23-13-11-22(12-14-23)25(7-2)27-28-5;1-2/h6,8,11-14,18-19H,7,15-17H2,1-5H3;1-2H3/b8-6+,27-25-;.
What are the key properties of (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane?
(Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane has a molecular weight of 451.61 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-ynoxy]phenyl]-N-methoxypropan-1-imine;ethane is sourced from PubChem (CID 90814844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).