3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate

C30H28N4O6 — CID 53296331

About 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate (PubChem CID 53296331) has the molecular formula C30H28N4O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
• PubChem CID: 53296331
• Molecular Formula: C30H28N4O6
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.20
• IUPAC Name: 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate
• SMILES: COc1ccc(-[n+]2noc([O-])c2CN2CCOC(CC(=O)Nc3ccc(/C=C/c4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C30H28N4O6/c1-38-25-15-13-24(14-16-25)34-26(30(37)40-32-34)20-33-17-18-39-27(29(33)36)19-28(35)31-23-11-9-22(10-12-23)8-7-21-5-3-2-4-6-21/h2-16,27H,17-20H2,1H3,(H-,31,32,35,37)/b8-7+
• InChIKey: ARALSKQFEJARHX-BQYQJAHWSA-N
• XLogP: 2.96
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?

The IUPAC name of 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate (CID 53296331) is 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate.

What is the SMILES notation for 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?

The canonical SMILES for 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN2CCOC(CC(=O)Nc3ccc(/C=C/c4ccccc4)cc3)C2=O)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?

The InChIKey is ARALSKQFEJARHX-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H28N4O6/c1-38-25-15-13-24(14-16-25)34-26(30(37)40-32-34)20-33-17-18-39-27(29(33)36)19-28(35)31-23-11-9-22(10-12-23)8-7-21-5-3-2-4-6-21/h2-16,27H,17-20H2,1H3,(H-,31,32,35,37)/b8-7+.

What are the key properties of 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate?

3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate has a molecular weight of 540.58 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-4-[[3-oxo-2-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]morpholin-4-yl]methyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).