methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C28H21FN2O6 — CID 4004997

About methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 4004997) has the molecular formula C28H21FN2O6 and a molecular weight of 500.48 g/mol. Its IUPAC name is methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 4004997
• Molecular Formula: C28H21FN2O6
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.14
• IUPAC Name: methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)NC(=Cc3c(OCc4ccccc4F)ccc4ccccc34)C2=O)o1
• InChI: InChI=1S/C28H21FN2O6/c1-35-27(33)25-13-11-19(37-25)15-31-26(32)23(30-28(31)34)14-21-20-8-4-2-6-17(20)10-12-24(21)36-16-18-7-3-5-9-22(18)29/h2-14H,15-16H2,1H3,(H,30,34)
• InChIKey: PSPFBGLSOIAGTR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 4004997) is methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3c(OCc4ccccc4F)ccc4ccccc34)C2=O)o1.

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

The InChIKey is PSPFBGLSOIAGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O6/c1-35-27(33)25-13-11-19(37-25)15-31-26(32)23(30-28(31)34)14-21-20-8-4-2-6-17(20)10-12-24(21)36-16-18-7-3-5-9-22(18)29/h2-14H,15-16H2,1H3,(H,30,34).

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

methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 500.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4004997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).