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

C30H34N2O8 — CID 44664384

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

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 44664384) has the molecular formula C30H34N2O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 44664384
• Molecular Formula: C30H34N2O8
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.23
• IUPAC Name: (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: C=CCOc1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1OCC
• InChI: InChI=1S/C30H34N2O8/c1-3-13-38-22-7-5-20(18-24(22)37-4-2)27-26(28(33)21-6-8-23-25(19-21)40-17-16-39-23)29(34)30(35)32(27)10-9-31-11-14-36-15-12-31/h3,5-8,18-19,27,33H,1,4,9-17H2,2H3/b28-26+
• InChIKey: GPMOCTOTMBIJCF-BYCLXTJYSA-N
• XLogP: 0.56
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	0.56
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 44664384) is (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-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-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is C=CCOc1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1OCC.

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

The InChIKey is GPMOCTOTMBIJCF-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H34N2O8/c1-3-13-38-22-7-5-20(18-24(22)37-4-2)27-26(28(33)21-6-8-23-25(19-21)40-17-16-39-23)29(34)30(35)32(27)10-9-31-11-14-36-15-12-31/h3,5-8,18-19,27,33H,1,4,9-17H2,2H3/b28-26+.

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

(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 550.61 g/mol, XLogP of 0.56, 10 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-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 44664384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).