3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid

C16H16FNO2 — CID 954451

IUPAC3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid
SMILESC=CCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h2-7,9H,1,8,10-11H2,(H,19,20)
InChIKeySRSKXYBEKPJPPR-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.50
Rot. Bonds6

About 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid

3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid (PubChem CID 954451) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid
PubChem CID954451
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid
SMILESC=CCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h2-7,9H,1,8,10-11H2,(H,19,20)
InChIKeySRSKXYBEKPJPPR-UHFFFAOYSA-N
XLogP3.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, (p-(1-pyrrolyl)phenyl)-
CID 30923
2-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetic acid
CID 767161
3-phenyl-3-(1H-pyrrol-1-yl)propanoic acid
CID 3238289
3-Phenyl-2-(1-pyrrolyl)propanoic acid
CID 3245144
3-[1-(carboxymethyl)-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707445
2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid
CID 654761
5-Phenylpyrrole-2-propionic acid
CID 96467
3-[1-(carboxymethyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 707447
3-[1-(carboxymethyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 650632
3-[1-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
CID 893329
6-{2-[2-(4-Fluoro-phenyl)-5-isopropyl-pyrrol-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 13785438
i6-{2-[2-(4-Fluoro-phenyl)-5-methyl-pyrrol-1-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 18606835

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid (CID 954451) is 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid is C=CCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid?
The InChIKey is SRSKXYBEKPJPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h2-7,9H,1,8,10-11H2,(H,19,20).
What are the key properties of 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid?
3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1-prop-2-enylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 954451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).