2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid

C15H11ClFNO4 — CID 53224396

IUPAC2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2cnc(Cl)cc2C(=O)O)cc1F
InChIInChI=1S/C15H11ClFNO4/c1-2-22-15(21)9-4-3-8(5-12(9)17)11-7-18-13(16)6-10(11)14(19)20/h3-7H,2H2,1H3,(H,19,20)
InChIKeyNCZCCYZVAPLYOA-UHFFFAOYSA-N
MW323.71 g/mol
LogP3.42
Rot. Bonds4

About 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid

2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid (PubChem CID 53224396) has the molecular formula C15H11ClFNO4 and a molecular weight of 323.71 g/mol. Its IUPAC name is 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid
PubChem CID53224396
Molecular FormulaC15H11ClFNO4
Molecular Weight323.71 g/mol
Exact Mass323.04
IUPAC Name2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2cnc(Cl)cc2C(=O)O)cc1F
InChIInChI=1S/C15H11ClFNO4/c1-2-22-15(21)9-4-3-8(5-12(9)17)11-7-18-13(16)6-10(11)14(19)20/h3-7H,2H2,1H3,(H,19,20)
InChIKeyNCZCCYZVAPLYOA-UHFFFAOYSA-N
XLogP3.42
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(4-carboxy-3-fluorophenyl)-2-chloropyridine-4-carboxylic acid
CID 53223834
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
2-chloro-5-(4-methylphenyl)pyridine-4-carboxylic acid
CID 53222532
ethyl 4-(2,3-dichlorophenyl)-2-fluorobenzoate
CID 134617655
4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid
CID 53228416
2-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 53224345
4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
CID 169400274
2-amino-5-[4-(ethylcarbamoyl)-3-fluorophenyl]pyridine-4-carboxylic acid
CID 53224372
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
2-amino-5-(3-fluoro-4-methylphenyl)pyridine-4-carboxylic acid
CID 53222855
2-chloro-5-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 53223969

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid (CID 53224396) is 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid is CCOC(=O)c1ccc(-c2cnc(Cl)cc2C(=O)O)cc1F.
What is the InChIKey of 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid?
The InChIKey is NCZCCYZVAPLYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO4/c1-2-22-15(21)9-4-3-8(5-12(9)17)11-7-18-13(16)6-10(11)14(19)20/h3-7H,2H2,1H3,(H,19,20).
What are the key properties of 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid?
2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid has a molecular weight of 323.71 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-ethoxycarbonyl-3-fluorophenyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 53224396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).