2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid

C16H14FNO4 — CID 42637769

IUPAC2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C16H14FNO4/c1-2-22-16(21)14-13(15(19)20)8-11(9-18-14)7-10-3-5-12(17)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,19,20)
InChIKeyABRNRPOAWFNEMG-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.69
Rot. Bonds5

About 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid

2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid (PubChem CID 42637769) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid
PubChem CID42637769
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C16H14FNO4/c1-2-22-16(21)14-13(15(19)20)8-11(9-18-14)7-10-3-5-12(17)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,19,20)
InChIKeyABRNRPOAWFNEMG-UHFFFAOYSA-N
XLogP2.69
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-ethoxycarbonylpyridine-3-carboxylic acid
CID 131431578
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 5-bromo-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 58762890
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
CID 141448737
diethyl 5-propylpyridine-2,3-dicarboxylate
CID 14097634
(4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 68856808
ethyl 3-[(3-ethoxy-3-oxopropanoyl)-[(4-methylsulfonylphenyl)methyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
CID 69480213
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid
CID 59696278
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 89053438
7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762886

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid (CID 42637769) is 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid is CCOC(=O)c1ncc(Cc2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid?
The InChIKey is ABRNRPOAWFNEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-2-22-16(21)14-13(15(19)20)8-11(9-18-14)7-10-3-5-12(17)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,19,20).
What are the key properties of 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid?
2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid has a molecular weight of 303.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 42637769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).