About 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one
5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one (PubChem CID 58585174) has the molecular formula C30H28ClFN4O5
and a molecular weight of 579.03 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one.
Molecular Properties
| Compound Name | 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one |
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| PubChem CID | 58585174 |
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| Molecular Formula | C30H28ClFN4O5 |
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| Molecular Weight | 579.03 g/mol |
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| Exact Mass | 578.17 |
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| IUPAC Name | 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one |
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| SMILES | COCOc1cc(F)ccc1-c1ccc(Oc2c(N3CCN(C(C)=O)CC3)cnn(-c3ccc(Cl)cc3)c2=O)cc1 |
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| InChI | InChI=1S/C30H28ClFN4O5/c1-20(37)34-13-15-35(16-14-34)27-18-33-36(24-8-5-22(31)6-9-24)30(38)29(27)41-25-10-3-21(4-11-25)26-12-7-23(32)17-28(26)40-19-39-2/h3-12,17-18H,13-16,19H2,1-2H3 |
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| InChIKey | WASNWJZYKTZBGQ-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 86.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.03 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one (CID 58585174) is 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one is COCOc1cc(F)ccc1-c1ccc(Oc2c(N3CCN(C(C)=O)CC3)cnn(-c3ccc(Cl)cc3)c2=O)cc1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one?
The InChIKey is WASNWJZYKTZBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O5/c1-20(37)34-13-15-35(16-14-34)27-18-33-36(24-8-5-22(31)6-9-24)30(38)29(27)41-25-10-3-21(4-11-25)26-12-7-23(32)17-28(26)40-19-39-2/h3-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one?
5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one has a molecular weight of 579.03 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]pyridazin-3-one is sourced from PubChem (CID 58585174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).