[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate

C31H40N2O6 — CID 3301143

About [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate

[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate (PubChem CID 3301143) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate.

Molecular Properties

• Compound Name: [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
• PubChem CID: 3301143
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
• SMILES: CCOc1ccc(C2C(=C([O-])c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1
• InChI: InChI=1S/C31H40N2O6/c1-5-38-25-10-7-23(8-11-25)28-27(29(34)24-9-12-26(22(4)19-24)39-20-21(2)3)30(35)31(36)33(28)14-6-13-32-15-17-37-18-16-32/h7-12,19,21,28,34H,5-6,13-18,20H2,1-4H3
• InChIKey: LFDUZZGYWOXELK-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate?

The IUPAC name of [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate (CID 3301143) is [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate.

What is the SMILES notation for [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate?

The canonical SMILES for [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate is CCOc1ccc(C2C(=C([O-])c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1.

What is the InChIKey of [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate?

The InChIKey is LFDUZZGYWOXELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-5-38-25-10-7-23(8-11-25)28-27(29(34)24-9-12-26(22(4)19-24)39-20-21(2)3)30(35)31(36)33(28)14-6-13-32-15-17-37-18-16-32/h7-12,19,21,28,34H,5-6,13-18,20H2,1-4H3.

What are the key properties of [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate?

[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate has a molecular weight of 536.67 g/mol, XLogP of 1.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate is sourced from PubChem (CID 3301143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).