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

C20H19NO3 — CID 708056

IUPAC3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIInChI=1S/C20H19NO3/c1-24-18-11-7-16(8-12-18)21-17(10-14-20(22)23)9-13-19(21)15-5-3-2-4-6-15/h2-9,11-13H,10,14H2,1H3,(H,22,23)
InChIKeyUPILSVKHKRZQFJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.17
Rot. Bonds6

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

3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid (PubChem CID 708056) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
PubChem CID708056
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIInChI=1S/C20H19NO3/c1-24-18-11-7-16(8-12-18)21-17(10-14-20(22)23)9-13-19(21)15-5-3-2-4-6-15/h2-9,11-13H,10,14H2,1H3,(H,22,23)
InChIKeyUPILSVKHKRZQFJ-UHFFFAOYSA-N
XLogP4.17
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.17
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-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(4-methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083616
3-[1-(4-acetylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 2083618
3-[5-(4-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]phenyl]pyrrol-2-yl]propanoic acid
CID 58305715
3-[1-(3-chloro-4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 1016312
3-[1-(4-carbamoyl-3-chlorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46181191
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[1-(2-ethyl-1,3-benzothiazol-6-yl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 18891652
3-[1-(2-carboxyethyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 894283

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid (CID 708056) is 3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid is COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
The InChIKey is UPILSVKHKRZQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-24-18-11-7-16(8-12-18)21-17(10-14-20(22)23)9-13-19(21)15-5-3-2-4-6-15/h2-9,11-13H,10,14H2,1H3,(H,22,23).
What are the key properties of 3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid?
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 708056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).