3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid

C21H20FNO2 — CID 3443656

IUPAC3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCCc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO2/c1-2-15-3-9-18(10-4-15)23-19(12-14-21(24)25)11-13-20(23)16-5-7-17(22)8-6-16/h3-11,13H,2,12,14H2,1H3,(H,24,25)
InChIKeyLEPFTBIJROKNIP-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.86
Rot. Bonds6

About 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (PubChem CID 3443656) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
PubChem CID3443656
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid
SMILESCCc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO2/c1-2-15-3-9-18(10-4-15)23-19(12-14-21(24)25)11-13-20(23)16-5-7-17(22)8-6-16/h3-11,13H,2,12,14H2,1H3,(H,24,25)
InChIKeyLEPFTBIJROKNIP-UHFFFAOYSA-N
XLogP4.86
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid (CID 3443656) is 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid is CCc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is LEPFTBIJROKNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-2-15-3-9-18(10-4-15)23-19(12-14-21(24)25)11-13-20(23)16-5-7-17(22)8-6-16/h3-11,13H,2,12,14H2,1H3,(H,24,25).
What are the key properties of 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 337.39 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 3443656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).