[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C23H21N5O7 — CID 30125309

About [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 30125309) has the molecular formula C23H21N5O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
• PubChem CID: 30125309
• Molecular Formula: C23H21N5O7
• Molecular Weight: 479.45 g/mol
• Exact Mass: 479.14
• IUPAC Name: [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
• SMILES: COc1ccccc1NC(=O)Cc1noc(COC(=O)c2ccccc2CN2C(=O)CNC2=O)n1
• InChI: InChI=1S/C23H21N5O7/c1-33-17-9-5-4-8-16(17)25-19(29)10-18-26-20(35-27-18)13-34-22(31)15-7-3-2-6-14(15)12-28-21(30)11-24-23(28)32/h2-9H,10-13H2,1H3,(H,24,32)(H,25,29)
• InChIKey: PUHACGQHJQXQFZ-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 152.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

The IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 30125309) is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

What is the SMILES notation for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

The canonical SMILES for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is COc1ccccc1NC(=O)Cc1noc(COC(=O)c2ccccc2CN2C(=O)CNC2=O)n1.

What is the InChIKey of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

The InChIKey is PUHACGQHJQXQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O7/c1-33-17-9-5-4-8-16(17)25-19(29)10-18-26-20(35-27-18)13-34-22(31)15-7-3-2-6-14(15)12-28-21(30)11-24-23(28)32/h2-9H,10-13H2,1H3,(H,24,32)(H,25,29).

What are the key properties of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 479.45 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 30125309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).