[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate

C22H20N4O9 — CID 55403446

About [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 55403446) has the molecular formula C22H20N4O9 and a molecular weight of 484.42 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

• Compound Name: [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
• PubChem CID: 55403446
• Molecular Formula: C22H20N4O9
• Molecular Weight: 484.42 g/mol
• Exact Mass: 484.12
• IUPAC Name: [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
• SMILES: COc1ccc(-c2noc(COC(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)n2)c(OC)c1
• InChI: InChI=1S/C22H20N4O9/c1-31-14-6-7-15(17(11-14)32-2)21-23-19(35-24-21)12-33-20(27)4-3-9-25-16-8-5-13(26(29)30)10-18(16)34-22(25)28/h5-8,10-11H,3-4,9,12H2,1-2H3
• InChIKey: PVQGOLDERHLULU-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 161.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?

The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 55403446) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate.

What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?

The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate is COc1ccc(-c2noc(COC(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)n2)c(OC)c1.

What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?

The InChIKey is PVQGOLDERHLULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O9/c1-31-14-6-7-15(17(11-14)32-2)21-23-19(35-24-21)12-33-20(27)4-3-9-25-16-8-5-13(26(29)30)10-18(16)34-22(25)28/h5-8,10-11H,3-4,9,12H2,1-2H3.

What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 484.42 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 55403446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).