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

C32H34N2O7 — CID 44664258

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

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 44664258) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 44664258
• Molecular Formula: C32H34N2O7
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.24
• IUPAC Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCOc1cc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+](C)C)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H34N2O7/c1-4-38-26-18-22(10-12-25(26)41-20-21-8-6-5-7-9-21)29-28(31(36)32(37)34(29)15-14-33(2)3)30(35)23-11-13-24-27(19-23)40-17-16-39-24/h5-13,18-19,29,35H,4,14-17,20H2,1-3H3/b30-28+
• InChIKey: MFWANFNFZXMBET-SJCQXOIGSA-N
• XLogP: 1.80
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxy-4-phenylmethoxyphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 44664258) is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-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-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOc1cc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+](C)C)ccc1OCc1ccccc1.

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

The InChIKey is MFWANFNFZXMBET-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-4-38-26-18-22(10-12-25(26)41-20-21-8-6-5-7-9-21)29-28(31(36)32(37)34(29)15-14-33(2)3)30(35)23-11-13-24-27(19-23)40-17-16-39-24/h5-13,18-19,29,35H,4,14-17,20H2,1-3H3/b30-28+.

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

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 558.63 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 44664258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).