[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

C20H17N5O6 — CID 55443704

About [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (PubChem CID 55443704) has the molecular formula C20H17N5O6 and a molecular weight of 423.39 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.

Molecular Properties

• Compound Name: [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
• PubChem CID: 55443704
• Molecular Formula: C20H17N5O6
• Molecular Weight: 423.39 g/mol
• Exact Mass: 423.12
• IUPAC Name: [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
• SMILES: COc1ccc(-c2noc(COC(=O)Cn3nnc4ccccc4c3=O)n2)c(OC)c1
• InChI: InChI=1S/C20H17N5O6/c1-28-12-7-8-14(16(9-12)29-2)19-21-17(31-23-19)11-30-18(26)10-25-20(27)13-5-3-4-6-15(13)22-24-25/h3-9H,10-11H2,1-2H3
• InChIKey: JVHIMIVPIRGABM-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 131.46 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.39
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?

The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (CID 55443704) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.

What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?

The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is COc1ccc(-c2noc(COC(=O)Cn3nnc4ccccc4c3=O)n2)c(OC)c1.

What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?

The InChIKey is JVHIMIVPIRGABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O6/c1-28-12-7-8-14(16(9-12)29-2)19-21-17(31-23-19)11-30-18(26)10-25-20(27)13-5-3-4-6-15(13)22-24-25/h3-9H,10-11H2,1-2H3.

What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate has a molecular weight of 423.39 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is sourced from PubChem (CID 55443704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).