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

C26H22N4O10 — CID 126402749

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

methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126402749) has the molecular formula C26H22N4O10 and a molecular weight of 550.48 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126402749
• Molecular Formula: C26H22N4O10
• Molecular Weight: 550.48 g/mol
• Exact Mass: 550.13
• IUPAC Name: methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccccc4)c([N+](=O)[O-])c3)C2=O)o1
• InChI: InChI=1S/C26H22N4O10/c1-37-21-12-15(11-19(30(35)36)23(21)39-14-22(31)27-16-6-4-3-5-7-16)10-18-24(32)29(26(34)28-18)13-17-8-9-20(40-17)25(33)38-2/h3-12H,13-14H2,1-2H3,(H,27,31)(H,28,34)/b18-10-
• InChIKey: BWBKHJHDKLVREB-ZDLGFXPLSA-N
• XLogP: 3.09
• TPSA: 179.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126402749) is methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]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)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccccc4)c([N+](=O)[O-])c3)C2=O)o1.

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

The InChIKey is BWBKHJHDKLVREB-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H22N4O10/c1-37-21-12-15(11-19(30(35)36)23(21)39-14-22(31)27-16-6-4-3-5-7-16)10-18-24(32)29(26(34)28-18)13-17-8-9-20(40-17)25(33)38-2/h3-12H,13-14H2,1-2H3,(H,27,31)(H,28,34)/b18-10-.

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

methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 550.48 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxy-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126402749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).