methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C25H19BrN2O7 — CID 126414777

About methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126414777) has the molecular formula C25H19BrN2O7 and a molecular weight of 539.34 g/mol. Its IUPAC name is methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126414777
• Molecular Formula: C25H19BrN2O7
• Molecular Weight: 539.34 g/mol
• Exact Mass: 538.04
• IUPAC Name: methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OC(=O)c3ccc(C)cc3)C2=O)o1
• InChI: InChI=1S/C25H19BrN2O7/c1-14-3-5-15(6-4-14)23(30)35-20-9-7-17(26)11-16(20)12-19-22(29)28(25(32)27-19)13-18-8-10-21(34-18)24(31)33-2/h3-12H,13H2,1-2H3,(H,27,32)/b19-12+
• InChIKey: XCUNEWLCLQTYOR-XDHOZWIPSA-N
• XLogP: 4.45
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.34
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126414777) is methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OC(=O)c3ccc(C)cc3)C2=O)o1.

What is the InChIKey of methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is XCUNEWLCLQTYOR-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H19BrN2O7/c1-14-3-5-15(6-4-14)23(30)35-20-9-7-17(26)11-16(20)12-19-22(29)28(25(32)27-19)13-18-8-10-21(34-18)24(31)33-2/h3-12H,13H2,1-2H3,(H,27,32)/b19-12+.

What are the key properties of methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 539.34 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4E)-4-[[5-bromo-2-(4-methylbenzoyl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126414777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).