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

C21H19NO7 — CID 1259404

IUPAC2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
SMILESCOc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C21H19NO7/c1-12(23)18-19(13-4-3-5-16(10-13)28-2)22(21(27)20(18)26)14-6-8-15(9-7-14)29-11-17(24)25/h3-10,19,26H,11H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyBKQOPOZQZBZWGQ-IBGZPJMESA-N
MW397.38 g/mol
LogP2.65
Rot. Bonds7

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

2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid (PubChem CID 1259404) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
PubChem CID1259404
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
SMILESCOc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1
InChIInChI=1S/C21H19NO7/c1-12(23)18-19(13-4-3-5-16(10-13)28-2)22(21(27)20(18)26)14-6-8-15(9-7-14)29-11-17(24)25/h3-10,19,26H,11H2,1-2H3,(H,24,25)/t19-/m0/s1
InChIKeyBKQOPOZQZBZWGQ-IBGZPJMESA-N
XLogP2.65
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
(2R)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 780348
2-[4-(3-acetyl-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl)phenoxy]acetic acid;hydrochloride
CID 90485357
3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 4638719
(2R)-3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 949634
2-[4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
CID 1259436
2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108666735
2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 673040
1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577109
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879
1-(4-tert-butylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108666301
[3-[4-hydroxy-1-(4-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688257

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid (CID 1259404) is 2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid is COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
The InChIKey is BKQOPOZQZBZWGQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19NO7/c1-12(23)18-19(13-4-3-5-16(10-13)28-2)22(21(27)20(18)26)14-6-8-15(9-7-14)29-11-17(24)25/h3-10,19,26H,11H2,1-2H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid?
2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid has a molecular weight of 397.38 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 1259404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).