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

C22H21NO6 — CID 108666735

IUPAC2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1cccc(OC)c1
InChIInChI=1S/C22H21NO6/c1-3-17(24)19-20(14-5-4-6-16(12-14)29-2)23(22(28)21(19)27)15-9-7-13(8-10-15)11-18(25)26/h4-10,12,20,27H,3,11H2,1-2H3,(H,25,26)
InChIKeyFSXOFECHCNYRGT-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.20
Rot. Bonds7

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

2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid (PubChem CID 108666735) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid
PubChem CID108666735
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1cccc(OC)c1
InChIInChI=1S/C22H21NO6/c1-3-17(24)19-20(14-5-4-6-16(12-14)29-2)23(22(28)21(19)27)15-9-7-13(8-10-15)11-18(25)26/h4-10,12,20,27H,3,11H2,1-2H3,(H,25,26)
InChIKeyFSXOFECHCNYRGT-UHFFFAOYSA-N
XLogP3.20
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577109
1-(4-tert-butylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108666301
1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577544
1-(4-ethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108577369
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 134115145
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108666475
(2R)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 780348
2-[4-[(3Z)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666703
2-[4-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenoxy]acetic acid
CID 1259404
4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzenesulfonamide
CID 108699545
2-[4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666687
2-(3-chloro-4-hydroxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108676463

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid (CID 108666735) is 2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid is CCC(=O)C1=C(O)C(=O)N(c2ccc(CC(=O)O)cc2)C1c1cccc(OC)c1.
What is the InChIKey of 2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid?
The InChIKey is FSXOFECHCNYRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-17(24)19-20(14-5-4-6-16(12-14)29-2)23(22(28)21(19)27)15-9-7-13(8-10-15)11-18(25)26/h4-10,12,20,27H,3,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid?
2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid has a molecular weight of 395.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hydroxy-2-(3-methoxyphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108666735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).