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

C15H14ClNO5 — CID 3140881

IUPAC3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO5/c1-8(18)12-13(9-2-4-10(16)5-3-9)17(7-6-11(19)20)15(22)14(12)21/h2-5,13,21H,6-7H2,1H3,(H,19,20)
InChIKeyVAKNZNUJAMJGJQ-UHFFFAOYSA-N
MW323.73 g/mol
LogP2.10
Rot. Bonds5

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

3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (PubChem CID 3140881) has the molecular formula C15H14ClNO5 and a molecular weight of 323.73 g/mol. Its IUPAC name is 3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
PubChem CID3140881
Molecular FormulaC15H14ClNO5
Molecular Weight323.73 g/mol
Exact Mass323.06
IUPAC Name3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO5/c1-8(18)12-13(9-2-4-10(16)5-3-9)17(7-6-11(19)20)15(22)14(12)21/h2-5,13,21H,6-7H2,1H3,(H,19,20)
InChIKeyVAKNZNUJAMJGJQ-UHFFFAOYSA-N
XLogP2.10
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Acetyl-1-benzyl-5-(4-chlorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 562120
1-benzyl-5-(2-chlorophenyl)-4-(2,2-dimethylpropanoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 4547589
4-acetyl-3-hydroxy-1-(3-hydroxypropyl)-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CID 2868300
4-Acetyl-5-(4-chloro-phenyl)-1-(2-dimethylamino-ethyl)-3-hydroxy-1,5-dihydro-pyrrol-2-one
CID 646462
3-[3-Acetyl-2-(3-fluoro-phenyl)-4-hydroxy-5-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid
CID 648150
ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737686
3-(4-Chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 3240976
2-[3-acetyl-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 3122167
2-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 2868204
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-1-yl]propanoic acid
CID 697777
3-acetyl-2-(4-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
CID 2875653
3-[3-acetyl-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140882

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (CID 3140881) is 3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is CC(=O)C1=C(O)C(=O)N(CCC(=O)O)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is VAKNZNUJAMJGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5/c1-8(18)12-13(9-2-4-10(16)5-3-9)17(7-6-11(19)20)15(22)14(12)21/h2-5,13,21H,6-7H2,1H3,(H,19,20).
What are the key properties of 3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 323.73 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 3140881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).