5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid

C24H28FNO2S — CID 118531212

IUPAC5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(-c2c(F)ccn2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H28FNO2S/c1-2-3-4-5-7-18-9-11-19(12-10-18)23-21(25)15-17-26(23)16-6-8-20-13-14-22(29-20)24(27)28/h9-15,17H,2-8,16H2,1H3,(H,27,28)
InChIKeyJKJBPZMICUENJJ-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.81
Rot. Bonds11

About 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118531212) has the molecular formula C24H28FNO2S and a molecular weight of 413.56 g/mol. Its IUPAC name is 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID118531212
Molecular FormulaC24H28FNO2S
Molecular Weight413.56 g/mol
Exact Mass413.18
IUPAC Name5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(-c2c(F)ccn2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H28FNO2S/c1-2-3-4-5-7-18-9-11-19(12-10-18)23-21(25)15-17-26(23)16-6-8-20-13-14-22(29-20)24(27)28/h9-15,17H,2-8,16H2,1H3,(H,27,28)
InChIKeyJKJBPZMICUENJJ-UHFFFAOYSA-N
XLogP6.81
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid (CID 118531212) is 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid is CCCCCCc1ccc(-c2c(F)ccn2CCCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is JKJBPZMICUENJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2S/c1-2-3-4-5-7-18-9-11-19(12-10-18)23-21(25)15-17-26(23)16-6-8-20-13-14-22(29-20)24(27)28/h9-15,17H,2-8,16H2,1H3,(H,27,28).
What are the key properties of 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 413.56 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-fluoro-2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118531212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).