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

C28H21N3O8 — CID 126404499

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

methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126404499) has the molecular formula C28H21N3O8 and a molecular weight of 527.49 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126404499
• Molecular Formula: C28H21N3O8
• Molecular Weight: 527.49 g/mol
• Exact Mass: 527.13
• IUPAC Name: methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc5ccccc45)c([N+](=O)[O-])c3)C2=O)o1
• InChI: InChI=1S/C28H21N3O8/c1-37-27(33)25-12-10-20(39-25)15-30-26(32)22(29-28(30)34)13-17-9-11-24(23(14-17)31(35)36)38-16-19-7-4-6-18-5-2-3-8-21(18)19/h2-14H,15-16H2,1H3,(H,29,34)/b22-13-
• InChIKey: MHKTWJNTMAAUKX-XKZIYDEJSA-N
• XLogP: 4.80
• TPSA: 141.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	4.80
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-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126404499) is methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc5ccccc45)c([N+](=O)[O-])c3)C2=O)o1.

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

The InChIKey is MHKTWJNTMAAUKX-XKZIYDEJSA-N. The full InChI is InChI=1S/C28H21N3O8/c1-37-27(33)25-12-10-20(39-25)15-30-26(32)22(29-28(30)34)13-17-9-11-24(23(14-17)31(35)36)38-16-19-7-4-6-18-5-2-3-8-21(18)19/h2-14H,15-16H2,1H3,(H,29,34)/b22-13-.

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

methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 527.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4Z)-4-[[4-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126404499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).