3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid

C20H26FNO2 — CID 155368038

IUPAC3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCc1cccc(-c2cc(F)c(C(=O)O)[nH]2)c1
InChIInChI=1S/C20H26FNO2/c1-2-3-4-5-6-7-8-10-15-11-9-12-16(13-15)18-14-17(21)19(22-18)20(23)24/h9,11-14,22H,2-8,10H2,1H3,(H,23,24)
InChIKeyISPRWLHFFPLWAX-UHFFFAOYSA-N
MW331.43 g/mol
LogP5.81
Rot. Bonds10

About 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid

3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 155368038) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID155368038
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCc1cccc(-c2cc(F)c(C(=O)O)[nH]2)c1
InChIInChI=1S/C20H26FNO2/c1-2-3-4-5-6-7-8-10-15-11-9-12-16(13-15)18-14-17(21)19(22-18)20(23)24/h9,11-14,22H,2-8,10H2,1H3,(H,23,24)
InChIKeyISPRWLHFFPLWAX-UHFFFAOYSA-N
XLogP5.81
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.43
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 155367711
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CID 174775989

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid (CID 155368038) is 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid is CCCCCCCCCc1cccc(-c2cc(F)c(C(=O)O)[nH]2)c1.
What is the InChIKey of 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is ISPRWLHFFPLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO2/c1-2-3-4-5-6-7-8-10-15-11-9-12-16(13-15)18-14-17(21)19(22-18)20(23)24/h9,11-14,22H,2-8,10H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid?
3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 331.43 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 155368038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).