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

C24H28FNO2S — CID 118531201

IUPAC3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(-c2cccn2CCCc2cc(F)c(C(=O)O)s2)cc1
InChIInChI=1S/C24H28FNO2S/c1-2-3-4-5-8-18-11-13-19(14-12-18)22-10-7-16-26(22)15-6-9-20-17-21(25)23(29-20)24(27)28/h7,10-14,16-17H,2-6,8-9,15H2,1H3,(H,27,28)
InChIKeyMFWPWYAXQMPBRK-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.81
Rot. Bonds11

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

3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118531201) has the molecular formula C24H28FNO2S and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID118531201
Molecular FormulaC24H28FNO2S
Molecular Weight413.56 g/mol
Exact Mass413.18
IUPAC Name3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(-c2cccn2CCCc2cc(F)c(C(=O)O)s2)cc1
InChIInChI=1S/C24H28FNO2S/c1-2-3-4-5-8-18-11-13-19(14-12-18)22-10-7-16-26(22)15-6-9-20-17-21(25)23(29-20)24(27)28/h7,10-14,16-17H,2-6,8-9,15H2,1H3,(H,27,28)
InChIKeyMFWPWYAXQMPBRK-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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Related Compounds

1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid
CID 67750719
2-fluoro-4-nonylbenzoic acid
CID 57292315
5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
CID 59202128
4-(4-dodecylphenyl)benzoic acid
CID 3092136
1-decylpyrrole-2-carboxylic acid
CID 79103270
1-hexyl-2-propylpyrrole
CID 171570441
1-octyl-2-propylpyrrole
CID 171570532
1-dodecyl-2-propylpyrrole
CID 171571227
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-(4-octylphenyl)benzoic acid
CID 23035037
1-pentadecyl-4-phenylbenzene
CID 57166115
1-dodecyl-2-propylpyrrole;trifluoromethanesulfonic acid
CID 175874765

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid (CID 118531201) is 3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid is CCCCCCc1ccc(-c2cccn2CCCc2cc(F)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is MFWPWYAXQMPBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2S/c1-2-3-4-5-8-18-11-13-19(14-12-18)22-10-7-16-26(22)15-6-9-20-17-21(25)23(29-20)24(27)28/h7,10-14,16-17H,2-6,8-9,15H2,1H3,(H,27,28).
What are the key properties of 3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid?
3-fluoro-5-[3-[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 3-fluoro-5-[3-[2-(4-hexylphenyl)pyrrol-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118531201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).