methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate

C28H32F3N3O5Si — CID 150738905

About methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate

methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate (PubChem CID 150738905) has the molecular formula C28H32F3N3O5Si and a molecular weight of 575.66 g/mol. Its IUPAC name is methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate
• PubChem CID: 150738905
• Molecular Formula: C28H32F3N3O5Si
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.21
• IUPAC Name: methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate
• SMILES: COC(=O)c1ccc(OCC2c3ccccc3CN2c2cnn(COCC[Si](C)(C)C)c(=O)c2C(F)(F)F)cc1
• InChI: InChI=1S/C28H32F3N3O5Si/c1-37-27(36)19-9-11-21(12-10-19)39-17-24-22-8-6-5-7-20(22)16-33(24)23-15-32-34(18-38-13-14-40(2,3)4)26(35)25(23)28(29,30)31/h5-12,15,24H,13-14,16-18H2,1-4H3
• InChIKey: JTKOZHDEIXLQDB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 82.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate?

The IUPAC name of methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate (CID 150738905) is methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate.

What is the SMILES notation for methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate?

The canonical SMILES for methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2c3ccccc3CN2c2cnn(COCC[Si](C)(C)C)c(=O)c2C(F)(F)F)cc1.

What is the InChIKey of methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate?

The InChIKey is JTKOZHDEIXLQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5Si/c1-37-27(36)19-9-11-21(12-10-19)39-17-24-22-8-6-5-7-20(22)16-33(24)23-15-32-34(18-38-13-14-40(2,3)4)26(35)25(23)28(29,30)31/h5-12,15,24H,13-14,16-18H2,1-4H3.

What are the key properties of methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate?

methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate has a molecular weight of 575.66 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoate is sourced from PubChem (CID 150738905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).