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

C23H21FN2O4 — CID 4683825

IUPAC3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
SMILESC[NH+](C)CCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1cccc(F)c1
InChIInChI=1S/C23H21FN2O4/c1-25(2)10-11-26-20(15-7-5-8-16(24)12-15)19(22(28)23(26)29)21(27)18-13-14-6-3-4-9-17(14)30-18/h3-9,12-13,20,28H,10-11H2,1-2H3
InChIKeyOPPSDIZZIJYYMK-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.10
Rot. Bonds6

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

3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 4683825) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID4683825
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
SMILESC[NH+](C)CCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1cccc(F)c1
InChIInChI=1S/C23H21FN2O4/c1-25(2)10-11-26-20(15-7-5-8-16(24)12-15)19(22(28)23(26)29)21(27)18-13-14-6-3-4-9-17(14)30-18/h3-9,12-13,20,28H,10-11H2,1-2H3
InChIKeyOPPSDIZZIJYYMK-UHFFFAOYSA-N
XLogP1.10
TPSA78.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate
CID 4025907
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683889
2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7008919
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 3393318
2-[(2S)-3-acetyl-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6942304
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2H-pyrrol-4-olate
CID 3652924
3-(1-benzofuran-2-carbonyl)-1-[3-(diethylazaniumyl)propyl]-5-oxo-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-4-olate
CID 3311861
3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
CID 4602311
3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6996507
1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
CID 3888618
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-pentyl-2H-pyrrol-5-one
CID 108648601
3-(1-benzofuran-2-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 3492925

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate (CID 4683825) is 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate is C[NH+](C)CCN1C(=O)C([O-])=C(C(=O)c2cc3ccccc3o2)C1c1cccc(F)c1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is OPPSDIZZIJYYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-25(2)10-11-26-20(15-7-5-8-16(24)12-15)19(22(28)23(26)29)21(27)18-13-14-6-3-4-9-17(14)30-18/h3-9,12-13,20,28H,10-11H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate?
3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 408.43 g/mol, XLogP of 1.10, 6 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-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 4683825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).