(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C25H28N2O6 — CID 44666471

About (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 44666471) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 44666471
• Molecular Formula: C25H28N2O6
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.19
• IUPAC Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCOc1cccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+](C)C)c1
• InChI: InChI=1S/C25H28N2O6/c1-4-31-18-7-5-6-16(14-18)22-21(24(29)25(30)27(22)11-10-26(2)3)23(28)17-8-9-19-20(15-17)33-13-12-32-19/h5-9,14-15,22,28H,4,10-13H2,1-3H3/b23-21+
• InChIKey: XUFQRJXAHGUNKV-XTQSDGFTSA-N
• XLogP: 0.22
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	0.22
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 (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 44666471) is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOc1cccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+](C)C)c1.

What is the InChIKey of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is XUFQRJXAHGUNKV-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-4-31-18-7-5-6-16(14-18)22-21(24(29)25(30)27(22)11-10-26(2)3)23(28)17-8-9-19-20(15-17)33-13-12-32-19/h5-9,14-15,22,28H,4,10-13H2,1-3H3/b23-21+.

What are the key properties of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 452.51 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 44666471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).