methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

C27H28N2O8 — CID 6076862

About methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6076862) has the molecular formula C27H28N2O8 and a molecular weight of 508.53 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 6076862
• Molecular Formula: C27H28N2O8
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.18
• IUPAC Name: methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1
• InChI: InChI=1S/C27H28N2O8/c1-34-27(33)18-4-2-17(3-5-18)23-22(24(30)19-6-7-20-21(16-19)37-15-14-36-20)25(31)26(32)29(23)9-8-28-10-12-35-13-11-28/h2-7,16,23,30H,8-15H2,1H3/b24-22+
• InChIKey: PCHSKXREMGDWSP-ZNTNEXAZSA-N
• XLogP: 2.00
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6076862) is methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1.

What is the InChIKey of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is PCHSKXREMGDWSP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H28N2O8/c1-34-27(33)18-4-2-17(3-5-18)23-22(24(30)19-6-7-20-21(16-19)37-15-14-36-20)25(31)26(32)29(23)9-8-28-10-12-35-13-11-28/h2-7,16,23,30H,8-15H2,1H3/b24-22+.

What are the key properties of methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 508.53 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6076862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).