methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C26H28N2O7 — CID 6997219

About methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6997219) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 6997219
• Molecular Formula: C26H28N2O7
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.19
• IUPAC Name: methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C26H28N2O7/c1-27(2)11-4-12-28-22(16-5-7-17(8-6-16)26(32)33-3)21(24(30)25(28)31)23(29)18-9-10-19-20(15-18)35-14-13-34-19/h5-10,15,22,29H,4,11-14H2,1-3H3/b23-21-/t22-/m0/s1
• InChIKey: KTBQDHACYUVVFP-VFJWVMJUSA-N
• XLogP: 2.62
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	2.62
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 methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6997219) is methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1.

What is the InChIKey of methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is KTBQDHACYUVVFP-VFJWVMJUSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-27(2)11-4-12-28-22(16-5-7-17(8-6-16)26(32)33-3)21(24(30)25(28)31)23(29)18-9-10-19-20(15-18)35-14-13-34-19/h5-10,15,22,29H,4,11-14H2,1-3H3/b23-21-/t22-/m0/s1.

What are the key properties of methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 480.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6997219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).