methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C25H20ClFN2O7 — CID 126403413

About methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 126403413) has the molecular formula C25H20ClFN2O7 and a molecular weight of 514.89 g/mol. Its IUPAC name is methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126403413
• Molecular Formula: C25H20ClFN2O7
• Molecular Weight: 514.89 g/mol
• Exact Mass: 514.09
• IUPAC Name: methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCc3ccccc3F)C2=O)o1
• InChI: InChI=1S/C25H20ClFN2O7/c1-33-21-11-16(26)9-15(22(21)35-13-14-5-3-4-6-18(14)27)10-19-23(30)29(25(32)28-19)12-17-7-8-20(36-17)24(31)34-2/h3-11H,12-13H2,1-2H3,(H,28,32)/b19-10+
• InChIKey: FHYXASBIHYEZQY-VXLYETTFSA-N
• XLogP: 4.54
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.89
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 126403413) is methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCc3ccccc3F)C2=O)o1.

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

The InChIKey is FHYXASBIHYEZQY-VXLYETTFSA-N. The full InChI is InChI=1S/C25H20ClFN2O7/c1-33-21-11-16(26)9-15(22(21)35-13-14-5-3-4-6-18(14)27)10-19-23(30)29(25(32)28-19)12-17-7-8-20(36-17)24(31)34-2/h3-11H,12-13H2,1-2H3,(H,28,32)/b19-10+.

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

methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 514.89 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(4E)-4-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126403413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).