methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C28H24BrNO7 — CID 108698942

About methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108698942) has the molecular formula C28H24BrNO7 and a molecular weight of 566.40 g/mol. Its IUPAC name is methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 108698942
• Molecular Formula: C28H24BrNO7
• Molecular Weight: 566.40 g/mol
• Exact Mass: 565.07
• IUPAC Name: methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C28H24BrNO7/c1-35-20-6-4-5-18(13-20)24-23(25(31)19-11-12-22(36-2)21(29)14-19)26(32)27(33)30(24)15-16-7-9-17(10-8-16)28(34)37-3/h4-14,24,31H,15H2,1-3H3/b25-23-
• InChIKey: ILNCGLXSGIFRKY-BZZOAKBMSA-N
• XLogP: 4.87
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.40
LogP ≤ 5	4.87
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 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108698942) is methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2cccc(OC)c2)cc1.

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

The InChIKey is ILNCGLXSGIFRKY-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H24BrNO7/c1-35-20-6-4-5-18(13-20)24-23(25(31)19-11-12-22(36-2)21(29)14-19)26(32)27(33)30(24)15-16-7-9-17(10-8-16)28(34)37-3/h4-14,24,31H,15H2,1-3H3/b25-23-.

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

methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 566.40 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108698942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).