[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

C31H40N2O6 — CID 5219325

About [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 5219325) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

• Compound Name: [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• PubChem CID: 5219325
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• SMILES: CCCOc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OCC
• InChI: InChI=1S/C31H40N2O6/c1-6-16-38-25-13-10-21(19-26(25)37-9-4)28-27(30(35)31(36)33(28)15-14-32(7-2)8-3)29(34)22-11-12-24-23(18-22)17-20(5)39-24/h10-13,18-20,28,34H,6-9,14-17H2,1-5H3
• InChIKey: XIJXJIQBNYPZFR-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	2.35
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 [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 5219325) is [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

What is the SMILES notation for [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The canonical SMILES for [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is CCCOc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OCC.

What is the InChIKey of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The InChIKey is XIJXJIQBNYPZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-6-16-38-25-13-10-21(19-26(25)37-9-4)28-27(30(35)31(36)33(28)15-14-32(7-2)8-3)29(34)22-11-12-24-23(18-22)17-20(5)39-24/h10-13,18-20,28,34H,6-9,14-17H2,1-5H3.

What are the key properties of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 536.67 g/mol, XLogP of 2.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 5219325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).