About 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one
2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one (PubChem CID 16678578) has the molecular formula C32H35FN2O6
and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one.
Molecular Properties
| Compound Name | 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one |
|---|
| PubChem CID | 16678578 |
|---|
| Molecular Formula | C32H35FN2O6 |
|---|
| Molecular Weight | 562.64 g/mol |
|---|
| Exact Mass | 562.25 |
|---|
| IUPAC Name | 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one |
|---|
| SMILES | COCCOc1cc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)cc(OCCOC)c1 |
|---|
| InChI | InChI=1S/C32H35FN2O6/c1-22-31(28-9-4-5-10-30(28)36)29(12-11-23-7-6-8-25(33)17-23)32(37)35(34-22)21-24-18-26(40-15-13-38-2)20-27(19-24)41-16-14-39-3/h4-10,17-20,36H,11-16,21H2,1-3H3 |
|---|
| InChIKey | FQRSRISWRDFXBU-UHFFFAOYSA-N |
|---|
| XLogP | 4.95 |
|---|
| TPSA | 92.04 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 562.64 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one (CID 16678578) is 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one is COCCOc1cc(Cn2nc(C)c(-c3ccccc3O)c(CCc3cccc(F)c3)c2=O)cc(OCCOC)c1.
What is the InChIKey of 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
The InChIKey is FQRSRISWRDFXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O6/c1-22-31(28-9-4-5-10-30(28)36)29(12-11-23-7-6-8-25(33)17-23)32(37)35(34-22)21-24-18-26(40-15-13-38-2)20-27(19-24)41-16-14-39-3/h4-10,17-20,36H,11-16,21H2,1-3H3.
What are the key properties of 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one?
2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one has a molecular weight of 562.64 g/mol, XLogP of 4.95, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 16678578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).