2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid

C16H17NO7 — CID 2868057

IUPAC2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c(OC)c1
InChIInChI=1S/C16H17NO7/c1-8(18)13-14(17(7-12(19)20)16(22)15(13)21)10-5-4-9(23-2)6-11(10)24-3/h4-6,14,21H,7H2,1-3H3,(H,19,20)
InChIKeyNWNBFXOOUAKJGP-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.07
Rot. Bonds6

About 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid

2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid (PubChem CID 2868057) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
PubChem CID2868057
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c(OC)c1
InChIInChI=1S/C16H17NO7/c1-8(18)13-14(17(7-12(19)20)16(22)15(13)21)10-5-4-9(23-2)6-11(10)24-3/h4-6,14,21H,7H2,1-3H3,(H,19,20)
InChIKeyNWNBFXOOUAKJGP-UHFFFAOYSA-N
XLogP1.07
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid (CID 2868057) is 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid is COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)c(OC)c1.
What is the InChIKey of 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
The InChIKey is NWNBFXOOUAKJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7/c1-8(18)13-14(17(7-12(19)20)16(22)15(13)21)10-5-4-9(23-2)6-11(10)24-3/h4-6,14,21H,7H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid?
2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid has a molecular weight of 335.31 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid is sourced from PubChem (CID 2868057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).