3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate

C25H25FN2O4 — CID 4683889

About 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate

3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 4683889) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
• PubChem CID: 4683889
• Molecular Formula: C25H25FN2O4
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.18
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
• SMILES: CC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1ccc(F)cc1
• InChI: InChI=1S/C25H25FN2O4/c1-3-27(4-2)13-14-28-22(16-9-11-18(26)12-10-16)21(24(30)25(28)31)23(29)20-15-17-7-5-6-8-19(17)32-20/h5-12,15,22,30H,3-4,13-14H2,1-2H3
• InChIKey: LDJBPSUYTUBBMS-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 78.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate (CID 4683889) is 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate is CC[NH+](CC)CCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1ccc(F)cc1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate?

The InChIKey is LDJBPSUYTUBBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-3-27(4-2)13-14-28-22(16-9-11-18(26)12-10-16)21(24(30)25(28)31)23(29)20-15-17-7-5-6-8-19(17)32-20/h5-12,15,22,30H,3-4,13-14H2,1-2H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate?

3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 436.48 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 4683889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).