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

C16H17NO6 — CID 2889236

IUPAC3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)cc1
InChIInChI=1S/C16H17NO6/c1-9(18)13-14(10-3-5-11(23-2)6-4-10)17(8-7-12(19)20)16(22)15(13)21/h3-6,14,21H,7-8H2,1-2H3,(H,19,20)
InChIKeyNJKMDJJVFBMYSA-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.45
Rot. Bonds6

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

3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid (PubChem CID 2889236) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
PubChem CID2889236
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)cc1
InChIInChI=1S/C16H17NO6/c1-9(18)13-14(10-3-5-11(23-2)6-4-10)17(8-7-12(19)20)16(22)15(13)21/h3-6,14,21H,7-8H2,1-2H3,(H,19,20)
InChIKeyNJKMDJJVFBMYSA-UHFFFAOYSA-N
XLogP1.45
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid (CID 2889236) is 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCC(=O)O)cc1.
What is the InChIKey of 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is NJKMDJJVFBMYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-9(18)13-14(10-3-5-11(23-2)6-4-10)17(8-7-12(19)20)16(22)15(13)21/h3-6,14,21H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 319.31 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 2889236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).