5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid

C17H18FNO4 — CID 177078669

IUPAC5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESCc1ccc(-c2c(OCC(C)(C)F)ccc(C(=O)O)[n+]2[O-])cc1
InChIInChI=1S/C17H18FNO4/c1-11-4-6-12(7-5-11)15-14(23-10-17(2,3)18)9-8-13(16(20)21)19(15)22/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyKZKTWSKUEQHDLJ-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.12
Rot. Bonds5

About 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid

5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid (PubChem CID 177078669) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid
PubChem CID177078669
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESCc1ccc(-c2c(OCC(C)(C)F)ccc(C(=O)O)[n+]2[O-])cc1
InChIInChI=1S/C17H18FNO4/c1-11-4-6-12(7-5-11)15-14(23-10-17(2,3)18)9-8-13(16(20)21)19(15)22/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyKZKTWSKUEQHDLJ-UHFFFAOYSA-N
XLogP3.12
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid?
The IUPAC name of 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid (CID 177078669) is 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid is Cc1ccc(-c2c(OCC(C)(C)F)ccc(C(=O)O)[n+]2[O-])cc1.
What is the InChIKey of 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid?
The InChIKey is KZKTWSKUEQHDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-11-4-6-12(7-5-11)15-14(23-10-17(2,3)18)9-8-13(16(20)21)19(15)22/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid?
5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-2-methylpropoxy)-6-(4-methylphenyl)-1-oxidopyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 177078669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).