3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one

C25H21FN3O4+ — CID 4602311

IUPAC3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCC[n+]2cc[nH]c2)C1c1cccc(F)c1)c1cc2ccccc2o1
InChIInChI=1S/C25H20FN3O4/c26-18-7-3-6-17(13-18)22-21(23(30)20-14-16-5-1-2-8-19(16)33-20)24(31)25(32)29(22)11-4-10-28-12-9-27-15-28/h1-3,5-9,12-15,22H,4,10-11H2,(H,30,31)/p+1
InChIKeyLTELDQIRRIHSKW-UHFFFAOYSA-O
MW446.46 g/mol
LogP3.86
Rot. Bonds7

About 3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one (PubChem CID 4602311) has the molecular formula C25H21FN3O4+ and a molecular weight of 446.46 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
PubChem CID4602311
Molecular FormulaC25H21FN3O4+
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCC[n+]2cc[nH]c2)C1c1cccc(F)c1)c1cc2ccccc2o1
InChIInChI=1S/C25H20FN3O4/c26-18-7-3-6-17(13-18)22-21(23(30)20-14-16-5-1-2-8-19(16)33-20)24(31)25(32)29(22)11-4-10-28-12-9-27-15-28/h1-3,5-9,12-15,22H,4,10-11H2,(H,30,31)/p+1
InChIKeyLTELDQIRRIHSKW-UHFFFAOYSA-O
XLogP3.86
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
CID 3973273
3-(1-benzofuran-2-carbonyl)-2-(2,3-dimethoxyphenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
CID 4026487
3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
CID 4212838
3-(1-benzofuran-2-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-4-olate
CID 5134415
4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 3954045
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-pentyl-2H-pyrrol-5-one
CID 108648601
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)-2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 3493234
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 661074
4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 5237511
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
The IUPAC name of 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) is 3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCC[n+]2cc[nH]c2)C1c1cccc(F)c1)c1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
The InChIKey is LTELDQIRRIHSKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20FN3O4/c26-18-7-3-6-17(13-18)22-21(23(30)20-14-16-5-1-2-8-19(16)33-20)24(31)25(32)29(22)11-4-10-28-12-9-27-15-28/h1-3,5-9,12-15,22H,4,10-11H2,(H,30,31)/p+1.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one has a molecular weight of 446.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is sourced from PubChem (CID 4602311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).