methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C27H21NO8 — CID 108666651

About methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108666651) has the molecular formula C27H21NO8 and a molecular weight of 487.46 g/mol. Its IUPAC name is methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108666651
• Molecular Formula: C27H21NO8
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.13
• IUPAC Name: methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2cccc(OC)c2)c1
• InChI: InChI=1S/C27H21NO8/c1-33-19-8-4-5-15(12-19)23-22(24(29)16-9-10-20-21(13-16)36-14-35-20)25(30)26(31)28(23)18-7-3-6-17(11-18)27(32)34-2/h3-13,23,29H,14H2,1-2H3/b24-22-
• InChIKey: QMVMAMICKIAHED-GYHWCHFESA-N
• XLogP: 3.84
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	3.84
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 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108666651) is methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2cccc(OC)c2)c1.

What is the InChIKey of methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is QMVMAMICKIAHED-GYHWCHFESA-N. The full InChI is InChI=1S/C27H21NO8/c1-33-19-8-4-5-15(12-19)23-22(24(29)16-9-10-20-21(13-16)36-14-35-20)25(30)26(31)28(23)18-7-3-6-17(11-18)27(32)34-2/h3-13,23,29H,14H2,1-2H3/b24-22-.

What are the key properties of methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 487.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108666651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).