methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C22H21N3O10 — CID 124549792

About methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 124549792) has the molecular formula C22H21N3O10 and a molecular weight of 487.42 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 124549792
• Molecular Formula: C22H21N3O10
• Molecular Weight: 487.42 g/mol
• Exact Mass: 487.12
• IUPAC Name: methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c3)C2=O)o1
• InChI: InChI=1S/C22H21N3O10/c1-12(2)34-19(26)11-33-17-6-4-13(9-16(17)25(30)31)8-15-20(27)24(22(29)23-15)10-14-5-7-18(35-14)21(28)32-3/h4-9,12H,10-11H2,1-3H3,(H,23,29)/b15-8-
• InChIKey: NKTPFLYBHWUPNT-NVNXTCNLSA-N
• XLogP: 2.40
• TPSA: 167.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.42
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
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-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 124549792) is methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c3)C2=O)o1.

What is the InChIKey of methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The InChIKey is NKTPFLYBHWUPNT-NVNXTCNLSA-N. The full InChI is InChI=1S/C22H21N3O10/c1-12(2)34-19(26)11-33-17-6-4-13(9-16(17)25(30)31)8-15-20(27)24(22(29)23-15)10-14-5-7-18(35-14)21(28)32-3/h4-9,12H,10-11H2,1-3H3,(H,23,29)/b15-8-.

What are the key properties of methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 487.42 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[3-nitro-4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 124549792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).