(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C33H42N2O8 — CID 6238563

About (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 6238563) has the molecular formula C33H42N2O8 and a molecular weight of 594.71 g/mol. Its IUPAC name is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 6238563
• Molecular Formula: C33H42N2O8
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.29
• IUPAC Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCCCCOc1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC
• InChI: InChI=1S/C33H42N2O8/c1-3-5-6-16-41-25-10-8-23(21-27(25)40-4-2)30-29(31(36)24-9-11-26-28(22-24)43-20-19-42-26)32(37)33(38)35(30)13-7-12-34-14-17-39-18-15-34/h8-11,21-22,30,36H,3-7,12-20H2,1-2H3/b31-29+
• InChIKey: ZARMETZRFJQCQZ-OWWNRXNESA-N
• XLogP: 1.95
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 6238563) is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCCCCOc1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC.

What is the InChIKey of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The InChIKey is ZARMETZRFJQCQZ-OWWNRXNESA-N. The full InChI is InChI=1S/C33H42N2O8/c1-3-5-6-16-41-25-10-8-23(21-27(25)40-4-2)30-29(31(36)24-9-11-26-28(22-24)43-20-19-42-26)32(37)33(38)35(30)13-7-12-34-14-17-39-18-15-34/h8-11,21-22,30,36H,3-7,12-20H2,1-2H3/b31-29+.

What are the key properties of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 594.71 g/mol, XLogP of 1.95, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6238563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).