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

C15H15NO6 — CID 44825093

IUPAC2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CC(=O)O
InChIInChI=1S/C15H15NO6/c1-8(17)12-13(9-5-3-4-6-10(9)22-2)16(7-11(18)19)15(21)14(12)20/h3-6,13,20H,7H2,1-2H3,(H,18,19)
InChIKeyPHAALMDWLFEWJP-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.06
Rot. Bonds5

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

2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid (PubChem CID 44825093) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
PubChem CID44825093
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CC(=O)O
InChIInChI=1S/C15H15NO6/c1-8(17)12-13(9-5-3-4-6-10(9)22-2)16(7-11(18)19)15(21)14(12)20/h3-6,13,20H,7H2,1-2H3,(H,18,19)
InChIKeyPHAALMDWLFEWJP-UHFFFAOYSA-N
XLogP1.06
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 786135
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 3132696
3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 2878429
3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 3586144
2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 673040
(2R)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 780391
(2R)-3-acetyl-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 1092602
2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
CID 7307909
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614622
6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
CID 5346678
2-[(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
CID 6943623
4-hydroxy-2-(2-methoxyphenyl)-3-(2-methylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108578554

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid (CID 44825093) is 2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid is COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CC(=O)O.
What is the InChIKey of 2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?
The InChIKey is PHAALMDWLFEWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c1-8(17)12-13(9-5-3-4-6-10(9)22-2)16(7-11(18)19)15(21)14(12)20/h3-6,13,20H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?
2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid has a molecular weight of 305.29 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid is sourced from PubChem (CID 44825093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).