3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid

C14H12FNO4 — CID 164523385

IUPAC3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid
SMILESCc1c(C(=O)O)c(-c2ccc(F)cc2)c(C(=O)O)n1C
InChIInChI=1S/C14H12FNO4/c1-7-10(13(17)18)11(12(14(19)20)16(7)2)8-3-5-9(15)6-4-8/h3-6H,1-2H3,(H,17,18)(H,19,20)
InChIKeySCKWUXDFYFAFRE-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.54
Rot. Bonds3

About 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid

3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid (PubChem CID 164523385) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid
PubChem CID164523385
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid
SMILESCc1c(C(=O)O)c(-c2ccc(F)cc2)c(C(=O)O)n1C
InChIInChI=1S/C14H12FNO4/c1-7-10(13(17)18)11(12(14(19)20)16(7)2)8-3-5-9(15)6-4-8/h3-6H,1-2H3,(H,17,18)(H,19,20)
InChIKeySCKWUXDFYFAFRE-UHFFFAOYSA-N
XLogP2.54
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid (CID 164523385) is 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid is Cc1c(C(=O)O)c(-c2ccc(F)cc2)c(C(=O)O)n1C.
What is the InChIKey of 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid?
The InChIKey is SCKWUXDFYFAFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4/c1-7-10(13(17)18)11(12(14(19)20)16(7)2)8-3-5-9(15)6-4-8/h3-6H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid?
3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,5-dimethylpyrrole-2,4-dicarboxylic acid is sourced from PubChem (CID 164523385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).