About [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate (PubChem CID 22940179) has the molecular formula C26H17Cl2F3N2O4
and a molecular weight of 549.33 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate.
Molecular Properties
| Compound Name | [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate |
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| PubChem CID | 22940179 |
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| Molecular Formula | C26H17Cl2F3N2O4 |
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| Molecular Weight | 549.33 g/mol |
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| Exact Mass | 548.05 |
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| IUPAC Name | [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate |
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| SMILES | Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F |
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| InChI | InChI=1S/C26H17Cl2F3N2O4/c1-13-3-2-4-17(14-5-6-14)22(13)37-24-20(12-21(28)32-33-24)36-25(34)18-11-19(35-23(18)26(29,30)31)15-7-9-16(27)10-8-15/h2-4,7-12,14H,5-6H2,1H3 |
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| InChIKey | NWJZDUGHYHRWLV-UHFFFAOYSA-N |
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| XLogP | 8.26 |
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| TPSA | 74.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.33 |
| LogP ≤ 5 | 8.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate (CID 22940179) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
The InChIKey is NWJZDUGHYHRWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F3N2O4/c1-13-3-2-4-17(14-5-6-14)22(13)37-24-20(12-21(28)32-33-24)36-25(34)18-11-19(35-23(18)26(29,30)31)15-7-9-16(27)10-8-15/h2-4,7-12,14H,5-6H2,1H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate has a molecular weight of 549.33 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylate is sourced from PubChem (CID 22940179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).