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

C21H19NO3 — CID 2083618

IUPAC3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIInChI=1S/C21H19NO3/c1-15(23)16-7-9-18(10-8-16)22-19(12-14-21(24)25)11-13-20(22)17-5-3-2-4-6-17/h2-11,13H,12,14H2,1H3,(H,24,25)
InChIKeyUDBMQGXJYYQCBF-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.36
Rot. Bonds6

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

3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 2083618) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID2083618
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIInChI=1S/C21H19NO3/c1-15(23)16-7-9-18(10-8-16)22-19(12-14-21(24)25)11-13-20(22)17-5-3-2-4-6-17/h2-11,13H,12,14H2,1H3,(H,24,25)
InChIKeyUDBMQGXJYYQCBF-UHFFFAOYSA-N
XLogP4.36
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.36
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

3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[1-(3-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid
CID 1316795
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 1016312
3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 6981494
3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
CID 58305715
3-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-phenylpyrrol-2-yl]propanoic acid
CID 18891643
3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
CID 10524261
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
CID 4642881

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 2083618) is 3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid is CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1.
What is the InChIKey of 3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is UDBMQGXJYYQCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-15(23)16-7-9-18(10-8-16)22-19(12-14-21(24)25)11-13-20(22)17-5-3-2-4-6-17/h2-11,13H,12,14H2,1H3,(H,24,25).
What are the key properties of 3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.36, 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-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 2083618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).