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

C17H19NO6 — CID 875512

IUPAC4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)O)cc1
InChIInChI=1S/C17H19NO6/c1-10(19)14-15(11-5-7-12(24-2)8-6-11)18(17(23)16(14)22)9-3-4-13(20)21/h5-8,15,22H,3-4,9H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyKVDJNJFVMRWUNC-HNNXBMFYSA-N
MW333.34 g/mol
LogP1.84
Rot. Bonds7

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

4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid (PubChem CID 875512) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid
PubChem CID875512
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)O)cc1
InChIInChI=1S/C17H19NO6/c1-10(19)14-15(11-5-7-12(24-2)8-6-11)18(17(23)16(14)22)9-3-4-13(20)21/h5-8,15,22H,3-4,9H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyKVDJNJFVMRWUNC-HNNXBMFYSA-N
XLogP1.84
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid with MolForge

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Related Compounds

3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 3584977
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
CID 28843390
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879
ethyl 1-butyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 155343121
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one
CID 51138457
4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917712
4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 3265466
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid (CID 875512) is 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid is COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)O)cc1.
What is the InChIKey of 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The InChIKey is KVDJNJFVMRWUNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-10(19)14-15(11-5-7-12(24-2)8-6-11)18(17(23)16(14)22)9-3-4-13(20)21/h5-8,15,22H,3-4,9H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid?
4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 875512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).