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

C30H36N2O8 — CID 4921928

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

2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 4921928) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• PubChem CID: 4921928
• Molecular Formula: C30H36N2O8
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.25
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
• SMILES: CCCOc1ccc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1OCC
• InChI: InChI=1S/C30H36N2O8/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/h5-8,18-19,27,33H,3-4,9-17H2,1-2H3
• InChIKey: QBRROGKFONZWFD-UHFFFAOYSA-N
• XLogP: 0.78
• 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	552.62
LogP ≤ 5	0.78
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 4921928) is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

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

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCCOc1ccc(C2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1OCC.

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

The InChIKey is QBRROGKFONZWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O8/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/h5-8,18-19,27,33H,3-4,9-17H2,1-2H3.

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

2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 552.62 g/mol, XLogP of 0.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4921928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).