About N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine
N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine (PubChem CID 153290750) has the molecular formula C46H36N2O4
and a molecular weight of 680.80 g/mol. Its IUPAC name is N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine.
Molecular Properties
| Compound Name | N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine |
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| PubChem CID | 153290750 |
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| Molecular Formula | C46H36N2O4 |
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| Molecular Weight | 680.80 g/mol |
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| Exact Mass | 680.27 |
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| IUPAC Name | N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine |
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| SMILES | Cc1ccc(Oc2cccc(Oc3ccc(/N=C/c4cccc(/C=N/c5ccc(Oc6cccc(Oc7ccc(C)cc7)c6)cc5)c4)cc3)c2)cc1 |
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| InChI | InChI=1S/C46H36N2O4/c1-33-12-20-39(21-13-33)49-43-8-4-10-45(29-43)51-41-24-16-37(17-25-41)47-31-35-6-3-7-36(28-35)32-48-38-18-26-42(27-19-38)52-46-11-5-9-44(30-46)50-40-22-14-34(2)15-23-40/h3-32H,1-2H3/b47-31+,48-32+ |
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| InChIKey | SIRPPAHMJIKYIK-HFGRWUSXSA-N |
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| XLogP | 12.97 |
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| TPSA | 61.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.80 |
| LogP ≤ 5 | 12.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine?
The IUPAC name of N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine (CID 153290750) is N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine.
What is the SMILES notation for N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine?
The canonical SMILES for N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine is Cc1ccc(Oc2cccc(Oc3ccc(/N=C/c4cccc(/C=N/c5ccc(Oc6cccc(Oc7ccc(C)cc7)c6)cc5)c4)cc3)c2)cc1.
What is the InChIKey of N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine?
The InChIKey is SIRPPAHMJIKYIK-HFGRWUSXSA-N. The full InChI is InChI=1S/C46H36N2O4/c1-33-12-20-39(21-13-33)49-43-8-4-10-45(29-43)51-41-24-16-37(17-25-41)47-31-35-6-3-7-36(28-35)32-48-38-18-26-42(27-19-38)52-46-11-5-9-44(30-46)50-40-22-14-34(2)15-23-40/h3-32H,1-2H3/b47-31+,48-32+.
What are the key properties of N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine?
N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine has a molecular weight of 680.80 g/mol, XLogP of 12.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1-[3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]iminomethyl]phenyl]methanimine is sourced from PubChem (CID 153290750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).