methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C27H23Br2N3O8 — CID 126404547

About methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404547) has the molecular formula C27H23Br2N3O8 and a molecular weight of 677.30 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404547
• Molecular Formula: C27H23Br2N3O8
• Molecular Weight: 677.30 g/mol
• Exact Mass: 674.99
• IUPAC Name: methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H23Br2N3O8/c1-3-38-20-12-15(22(28)23(29)24(20)39-14-21(33)30-16-7-5-4-6-8-16)11-18-25(34)32(27(36)31-18)13-17-9-10-19(40-17)26(35)37-2/h4-12H,3,13-14H2,1-2H3,(H,30,33)(H,31,36)/b18-11-
• InChIKey: MYXMJGDXGAZCPQ-WQRHYEAKSA-N
• XLogP: 5.10
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.30
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404547) is methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is MYXMJGDXGAZCPQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C27H23Br2N3O8/c1-3-38-20-12-15(22(28)23(29)24(20)39-14-21(33)30-16-7-5-4-6-8-16)11-18-25(34)32(27(36)31-18)13-17-9-10-19(40-17)26(35)37-2/h4-12H,3,13-14H2,1-2H3,(H,30,33)(H,31,36)/b18-11-.

What are the key properties of methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 677.30 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-2,3-dibromo-5-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).