About (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine
(E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine (PubChem CID 173489956) has the molecular formula C22H22ClN3O4
and a molecular weight of 427.89 g/mol. Its IUPAC name is (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine.
Molecular Properties
| Compound Name | (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine |
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| PubChem CID | 173489956 |
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| Molecular Formula | C22H22ClN3O4 |
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| Molecular Weight | 427.89 g/mol |
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| Exact Mass | 427.13 |
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| IUPAC Name | (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine |
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| SMILES | CO/N=C/c1c(C)nn(C)c1Oc1ccc(Oc2ccc(O/C(C)=C/Cl)cc2)cc1 |
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| InChI | InChI=1S/C22H22ClN3O4/c1-15(13-23)28-17-5-7-18(8-6-17)29-19-9-11-20(12-10-19)30-22-21(14-24-27-4)16(2)25-26(22)3/h5-14H,1-4H3/b15-13+,24-14+ |
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| InChIKey | NMQJLGZIQOXTMA-IYUAVNSXSA-N |
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| XLogP | 5.77 |
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| TPSA | 67.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 427.89 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine (CID 173489956) is (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine is CO/N=C/c1c(C)nn(C)c1Oc1ccc(Oc2ccc(O/C(C)=C/Cl)cc2)cc1.
What is the InChIKey of (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine?
The InChIKey is NMQJLGZIQOXTMA-IYUAVNSXSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-15(13-23)28-17-5-7-18(8-6-17)29-19-9-11-20(12-10-19)30-22-21(14-24-27-4)16(2)25-26(22)3/h5-14H,1-4H3/b15-13+,24-14+.
What are the key properties of (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine?
(E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine has a molecular weight of 427.89 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine is sourced from PubChem (CID 173489956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).