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

C25H21N3O8 — CID 5137551

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

methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 5137551) has the molecular formula C25H21N3O8 and a molecular weight of 491.46 g/mol. Its IUPAC name is methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 5137551
• Molecular Formula: C25H21N3O8
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.13
• IUPAC Name: methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)NC(=Cc3cc([N+](=O)[O-])ccc3OCc3cccc(C)c3)C2=O)o1
• InChI: InChI=1S/C25H21N3O8/c1-15-4-3-5-16(10-15)14-35-21-8-6-18(28(32)33)11-17(21)12-20-23(29)27(25(31)26-20)13-19-7-9-22(36-19)24(30)34-2/h3-12H,13-14H2,1-2H3,(H,26,31)
• InChIKey: HNYCFLUIIVGPHJ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 141.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 5137551) is methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3cc([N+](=O)[O-])ccc3OCc3cccc(C)c3)C2=O)o1.

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

The InChIKey is HNYCFLUIIVGPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O8/c1-15-4-3-5-16(10-15)14-35-21-8-6-18(28(32)33)11-17(21)12-20-23(29)27(25(31)26-20)13-19-7-9-22(36-19)24(30)34-2/h3-12H,13-14H2,1-2H3,(H,26,31).

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

methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 491.46 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 5137551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).