[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate

C33H38N2O5 — CID 3420405

About [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate

[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate (PubChem CID 3420405) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate.

Molecular Properties

• Compound Name: [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate
• PubChem CID: 3420405
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate
• SMILES: CCOc1ccc(C2C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1
• InChI: InChI=1S/C33H38N2O5/c1-5-34(6-2)19-20-35-30(25-13-16-27(17-14-25)39-7-3)29(32(37)33(35)38)31(36)26-15-18-28(23(4)21-26)40-22-24-11-9-8-10-12-24/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3
• InChIKey: QNBXSOUWAQOUPZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 83.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate?

The IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate (CID 3420405) is [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate.

What is the SMILES notation for [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate?

The canonical SMILES for [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate is CCOc1ccc(C2C(=C([O-])c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1.

What is the InChIKey of [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate?

The InChIKey is QNBXSOUWAQOUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-5-34(6-2)19-20-35-30(25-13-16-27(17-14-25)39-7-3)29(32(37)33(35)38)31(36)26-15-18-28(23(4)21-26)40-22-24-11-9-8-10-12-24/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3.

What are the key properties of [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate?

[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate has a molecular weight of 542.68 g/mol, XLogP of 3.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate is sourced from PubChem (CID 3420405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).