ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C27H22BrNO6 — CID 108699333

About ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108699333) has the molecular formula C27H22BrNO6 and a molecular weight of 536.38 g/mol. Its IUPAC name is ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108699333
• Molecular Formula: C27H22BrNO6
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.06
• IUPAC Name: ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccc(OC)c2)c1
• InChI: InChI=1S/C27H22BrNO6/c1-3-35-27(33)18-7-4-8-20(14-18)29-23(17-6-5-9-21(15-17)34-2)22(25(31)26(29)32)24(30)16-10-12-19(28)13-11-16/h4-15,23,30H,3H2,1-2H3/b24-22+
• InChIKey: KNVGIICJVIWQSV-ZNTNEXAZSA-N
• XLogP: 5.26
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108699333) is ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2cccc(OC)c2)c1.

What is the InChIKey of ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is KNVGIICJVIWQSV-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22BrNO6/c1-3-35-27(33)18-7-4-8-20(14-18)29-23(17-6-5-9-21(15-17)34-2)22(25(31)26(29)32)24(30)16-10-12-19(28)13-11-16/h4-15,23,30H,3H2,1-2H3/b24-22+.

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

ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 536.38 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108699333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).