4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C22H21IN4O6 — CID 53296229

About 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53296229) has the molecular formula C22H21IN4O6 and a molecular weight of 564.34 g/mol. Its IUPAC name is 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 53296229
• Molecular Formula: C22H21IN4O6
• Molecular Weight: 564.34 g/mol
• Exact Mass: 564.05
• IUPAC Name: 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• SMILES: COc1ccc(-[n+]2noc([O-])c2CN2CCOC(CC(=O)Nc3ccc(I)cc3)C2=O)cc1
• InChI: InChI=1S/C22H21IN4O6/c1-31-17-8-6-16(7-9-17)27-18(22(30)33-25-27)13-26-10-11-32-19(21(26)29)12-20(28)24-15-4-2-14(23)3-5-15/h2-9,19H,10-13H2,1H3,(H-,24,25,28,30)
• InChIKey: SJZGOOYBVGSYGQ-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.34
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53296229) is 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN2CCOC(CC(=O)Nc3ccc(I)cc3)C2=O)cc1.

What is the InChIKey of 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The InChIKey is SJZGOOYBVGSYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN4O6/c1-31-17-8-6-16(7-9-17)27-18(22(30)33-25-27)13-26-10-11-32-19(21(26)29)12-20(28)24-15-4-2-14(23)3-5-15/h2-9,19H,10-13H2,1H3,(H-,24,25,28,30).

What are the key properties of 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 564.34 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-(4-iodoanilino)-2-oxoethyl]-3-oxomorpholin-4-yl]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).