ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C29H25NO7 — CID 108670243

About ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108670243) has the molecular formula C29H25NO7 and a molecular weight of 499.52 g/mol. Its IUPAC name is ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108670243
• Molecular Formula: C29H25NO7
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.16
• IUPAC Name: ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2cccc(C)c2)c1
• InChI: InChI=1S/C29H25NO7/c1-3-35-29(34)20-8-5-9-21(15-20)30-25(18-7-4-6-17(2)14-18)24(27(32)28(30)33)26(31)19-10-11-22-23(16-19)37-13-12-36-22/h4-11,14-16,25,31H,3,12-13H2,1-2H3/b26-24-
• InChIKey: JTIWBCKBGHFNAY-LCUIJRPUSA-N
• XLogP: 4.57
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108670243) is ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCCO4)C2c2cccc(C)c2)c1.

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

The InChIKey is JTIWBCKBGHFNAY-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H25NO7/c1-3-35-29(34)20-8-5-9-21(15-20)30-25(18-7-4-6-17(2)14-18)24(27(32)28(30)33)26(31)19-10-11-22-23(16-19)37-13-12-36-22/h4-11,14-16,25,31H,3,12-13H2,1-2H3/b26-24-.

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

ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 499.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3Z)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108670243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).