About 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one
8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one (PubChem CID 140865922) has the molecular formula C23H24Cl3FN2O6
and a molecular weight of 549.81 g/mol. Its IUPAC name is 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one.
Molecular Properties
| Compound Name | 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one |
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| PubChem CID | 140865922 |
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| Molecular Formula | C23H24Cl3FN2O6 |
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| Molecular Weight | 549.81 g/mol |
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| Exact Mass | 548.07 |
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| IUPAC Name | 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one |
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| SMILES | Cc1cc(=O)c2c(OCCOCCOCCOCCO)ncc(Cl)c2n1-c1c(Cl)cc(F)cc1Cl |
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| InChI | InChI=1S/C23H24Cl3FN2O6/c1-14-10-19(31)20-22(29(14)21-16(24)11-15(27)12-17(21)25)18(26)13-28-23(20)35-9-8-34-7-6-33-5-4-32-3-2-30/h10-13,30H,2-9H2,1H3 |
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| InChIKey | BAKFDWZBSGAYAR-UHFFFAOYSA-N |
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| XLogP | 4.21 |
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| TPSA | 92.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.81 |
| LogP ≤ 5 | 4.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one?
The IUPAC name of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one (CID 140865922) is 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one?
The canonical SMILES for 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one is Cc1cc(=O)c2c(OCCOCCOCCOCCO)ncc(Cl)c2n1-c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one?
The InChIKey is BAKFDWZBSGAYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3FN2O6/c1-14-10-19(31)20-22(29(14)21-16(24)11-15(27)12-17(21)25)18(26)13-28-23(20)35-9-8-34-7-6-33-5-4-32-3-2-30/h10-13,30H,2-9H2,1H3.
What are the key properties of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one?
8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one has a molecular weight of 549.81 g/mol, XLogP of 4.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-methyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 140865922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).