4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid

C16H16FNO5 — CID 3265466

IUPAC4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1c1ccccc1F
InChIInChI=1S/C16H16FNO5/c1-9(19)13-14(10-5-2-3-6-11(10)17)18(16(23)15(13)22)8-4-7-12(20)21/h2-3,5-6,14,22H,4,7-8H2,1H3,(H,20,21)
InChIKeyAZPIWEOWYVXJLM-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.97
Rot. Bonds6

About 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid

4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid (PubChem CID 3265466) has the molecular formula C16H16FNO5 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
PubChem CID3265466
Molecular FormulaC16H16FNO5
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1c1ccccc1F
InChIInChI=1S/C16H16FNO5/c1-9(19)13-14(10-5-2-3-6-11(10)17)18(16(23)15(13)22)8-4-7-12(20)21/h2-3,5-6,14,22H,4,7-8H2,1H3,(H,20,21)
InChIKeyAZPIWEOWYVXJLM-UHFFFAOYSA-N
XLogP1.97
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274462
(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274460
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
CID 28843390
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 780369
2-[(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
CID 6943623
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 673032
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1153217
4-[(2S)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430652
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108646006
2-(2-fluorophenyl)-4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108603173
4-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 7232774
(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7306161

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid (CID 3265466) is 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid is CC(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1c1ccccc1F.
What is the InChIKey of 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The InChIKey is AZPIWEOWYVXJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5/c1-9(19)13-14(10-5-2-3-6-11(10)17)18(16(23)15(13)22)8-4-7-12(20)21/h2-3,5-6,14,22H,4,7-8H2,1H3,(H,20,21).
What are the key properties of 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid has a molecular weight of 321.30 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 3265466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).