methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C31H31NO7 — CID 108667548

About methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108667548) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108667548
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC)c3)C2c2ccccc2OC)cc1C(C)C
• InChI: InChI=1S/C31H31NO7/c1-6-39-25-15-14-19(17-23(25)18(2)3)28(33)26-27(22-12-7-8-13-24(22)37-4)32(30(35)29(26)34)21-11-9-10-20(16-21)31(36)38-5/h7-18,27,33H,6H2,1-5H3/b28-26+
• InChIKey: VNOHANCWVRYUAT-BYCLXTJYSA-N
• XLogP: 5.63
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.63
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 methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108667548) is methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC)c3)C2c2ccccc2OC)cc1C(C)C.

What is the InChIKey of methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is VNOHANCWVRYUAT-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H31NO7/c1-6-39-25-15-14-19(17-23(25)18(2)3)28(33)26-27(22-12-7-8-13-24(22)37-4)32(30(35)29(26)34)21-11-9-10-20(16-21)31(36)38-5/h7-18,27,33H,6H2,1-5H3/b28-26+.

What are the key properties of methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 529.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108667548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).