[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate

C20H18N4O9 — CID 55442211

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate (PubChem CID 55442211) has the molecular formula C20H18N4O9 and a molecular weight of 458.38 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate.

Molecular Properties

• Compound Name: [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
• PubChem CID: 55442211
• Molecular Formula: C20H18N4O9
• Molecular Weight: 458.38 g/mol
• Exact Mass: 458.11
• IUPAC Name: [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
• SMILES: COc1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OCC(N)=O
• InChI: InChI=1S/C20H18N4O9/c1-29-14-7-12(8-15(30-2)18(14)31-9-16(21)25)20(26)32-10-17-22-23-19(33-17)11-3-5-13(6-4-11)24(27)28/h3-8H,9-10H2,1-2H3,(H2,21,25)
• InChIKey: DVLYGIQHGOMCGR-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 179.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.38
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?

The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate (CID 55442211) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate.

What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?

The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate is COc1cc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1OCC(N)=O.

What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?

The InChIKey is DVLYGIQHGOMCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O9/c1-29-14-7-12(8-15(30-2)18(14)31-9-16(21)25)20(26)32-10-17-22-23-19(33-17)11-3-5-13(6-4-11)24(27)28/h3-8H,9-10H2,1-2H3,(H2,21,25).

What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate?

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate has a molecular weight of 458.38 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate is sourced from PubChem (CID 55442211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).