[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

C27H32N2O5 — CID 3886177

About [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 3886177) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• PubChem CID: 3886177
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• SMILES: CCOc1cccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[NH+](C)C)c1
• InChI: InChI=1S/C27H32N2O5/c1-5-33-21-9-6-8-18(16-21)24-23(26(31)27(32)29(24)13-7-12-28(3)4)25(30)19-10-11-22-20(15-19)14-17(2)34-22/h6,8-11,15-17,24,30H,5,7,12-14H2,1-4H3
• InChIKey: ZHRAYPOVFWDJRP-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 83.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	1.17
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-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 3886177) is [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is CCOc1cccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[NH+](C)C)c1.

What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The InChIKey is ZHRAYPOVFWDJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-5-33-21-9-6-8-18(16-21)24-23(26(31)27(32)29(24)13-7-12-28(3)4)25(30)19-10-11-22-20(15-19)14-17(2)34-22/h6,8-11,15-17,24,30H,5,7,12-14H2,1-4H3.

What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 464.56 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 3886177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).