3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

C22H21NO3 — CID 954346

IUPAC3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO3/c1-15-3-5-18(6-4-15)21-13-11-20(12-14-22(25)26)23(21)19-9-7-17(8-10-19)16(2)24/h3-11,13H,12,14H2,1-2H3,(H,25,26)
InChIKeyBVUOQHRLYCYESP-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.67
Rot. Bonds6

About 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 954346) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
PubChem CID954346
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
SMILESCC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21NO3/c1-15-3-5-18(6-4-15)21-13-11-20(12-14-22(25)26)23(21)19-9-7-17(8-10-19)16(2)24/h3-11,13H,12,14H2,1-2H3,(H,25,26)
InChIKeyBVUOQHRLYCYESP-UHFFFAOYSA-N
XLogP4.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

Tolmetin
CID 5509
Tolmetin Sodium
CID 23665411
Tolmetin sodium dihydrate
CID 23677829
2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetic acid
CID 767161
4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
1H-Pyrrole-3-acetic acid, 2,5-dimethyl-1-(4-methylphenyl)-
CID 3039302
Delmetacin
CID 27860
4-Methyl-3-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213321
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
3-[2-(2-carboxyethyl)-5-(4-methylphenyl)-1H-pyrrol-1-yl]benzoic acid
CID 954343

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid (CID 954346) is 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is BVUOQHRLYCYESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15-3-5-18(6-4-15)21-13-11-20(12-14-22(25)26)23(21)19-9-7-17(8-10-19)16(2)24/h3-11,13H,12,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 347.41 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-acetylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 954346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).