5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid

C13H12FNO3 — CID 70288380

IUPAC5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid
SMILESCc1ccc(C)n1Oc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H12FNO3/c1-8-3-4-9(2)15(8)18-10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyKIWWKTBBSLKKBT-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.78
Rot. Bonds3

About 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid

5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid (PubChem CID 70288380) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid
PubChem CID70288380
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid
SMILESCc1ccc(C)n1Oc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H12FNO3/c1-8-3-4-9(2)15(8)18-10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyKIWWKTBBSLKKBT-UHFFFAOYSA-N
XLogP2.78
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid?
The IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid (CID 70288380) is 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid.
What is the SMILES notation for 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid?
The canonical SMILES for 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid is Cc1ccc(C)n1Oc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid?
The InChIKey is KIWWKTBBSLKKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-8-3-4-9(2)15(8)18-10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid?
5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid has a molecular weight of 249.24 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrrol-1-yl)oxy-2-fluorobenzoic acid is sourced from PubChem (CID 70288380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).