2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium

C23H22FN2O4+ — CID 7008919

IUPAC2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O4/c1-25(2)11-12-26-20(14-7-9-16(24)10-8-14)19(22(28)23(26)29)21(27)18-13-15-5-3-4-6-17(15)30-18/h3-10,13,20,28H,11-12H2,1-2H3/p+1/t20-/m1/s1
InChIKeyHISSELCRWVMJMN-HXUWFJFHSA-O
MW409.44 g/mol
LogP2.29
Rot. Bonds6

About 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium

2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (PubChem CID 7008919) has the molecular formula C23H22FN2O4+ and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
PubChem CID7008919
Molecular FormulaC23H22FN2O4+
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O4/c1-25(2)11-12-26-20(14-7-9-16(24)10-8-14)19(22(28)23(26)29)21(27)18-13-15-5-3-4-6-17(15)30-18/h3-10,13,20,28H,11-12H2,1-2H3/p+1/t20-/m1/s1
InChIKeyHISSELCRWVMJMN-HXUWFJFHSA-O
XLogP2.29
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium with MolForge

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Related Compounds

3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 3493234
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylazaniumyl)ethyl]-2-(4-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683889
3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylazaniumyl)ethyl]-2-(3-fluorophenyl)-5-oxo-2H-pyrrol-4-olate
CID 4683825
3-(1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594310
3-(1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-5-oxo-2H-pyrrol-4-olate
CID 4025907
2-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 7447973
3-[(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6996507
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620847
3-(1-benzofuran-2-carbonyl)-2-(4-ethylphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156084
3-(1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 5183818
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 661074
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3319406

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (CID 7008919) is 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The InChIKey is HISSELCRWVMJMN-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H21FN2O4/c1-25(2)11-12-26-20(14-7-9-16(24)10-8-14)19(22(28)23(26)29)21(27)18-13-15-5-3-4-6-17(15)30-18/h3-10,13,20,28H,11-12H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium has a molecular weight of 409.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7008919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).