methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C26H22N4O9 — CID 126407628

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

methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126407628) has the molecular formula C26H22N4O9 and a molecular weight of 534.48 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126407628
• Molecular Formula: C26H22N4O9
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.14
• IUPAC Name: methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)Nc3ccc(C)cc3)C2=O)o1
• InChI: InChI=1S/C26H22N4O9/c1-15-6-8-17(9-7-15)27-22(31)14-38-23-16(4-3-5-20(23)30(35)36)12-19-24(32)29(26(34)28-19)13-18-10-11-21(39-18)25(33)37-2/h3-12H,13-14H2,1-2H3,(H,27,31)(H,28,34)/b19-12-
• InChIKey: YVJDUGLFPMESGM-UNOMPAQXSA-N
• XLogP: 3.39
• TPSA: 170.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126407628) is methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)Nc3ccc(C)cc3)C2=O)o1.

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

The InChIKey is YVJDUGLFPMESGM-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H22N4O9/c1-15-6-8-17(9-7-15)27-22(31)14-38-23-16(4-3-5-20(23)30(35)36)12-19-24(32)29(26(34)28-19)13-18-10-11-21(39-18)25(33)37-2/h3-12H,13-14H2,1-2H3,(H,27,31)(H,28,34)/b19-12-.

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

methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 534.48 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[2-[2-(4-methylanilino)-2-oxoethoxy]-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126407628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).