2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid

C16H16FNO3 — CID 158652939

IUPAC2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCc1ccc(Cc2c(C(=O)O)cc(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C16H16FNO3/c1-9-4-5-11(13(17)6-9)8-14-12(16(20)21)7-10(2)15(19)18(14)3/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyIBTUJFKALGXTHZ-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.43
Rot. Bonds3

About 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid

2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid (PubChem CID 158652939) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
PubChem CID158652939
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCc1ccc(Cc2c(C(=O)O)cc(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C16H16FNO3/c1-9-4-5-11(13(17)6-9)8-14-12(16(20)21)7-10(2)15(19)18(14)3/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyIBTUJFKALGXTHZ-UHFFFAOYSA-N
XLogP2.43
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 58259958
2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 143439014
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxopyridine-3-carboxylic acid
CID 91555123
N-[1-ethyl-2-[(2-fluoro-4-methylphenyl)methyl]-5-methyl-6-oxo-3-pyridinyl]cyclopropanesulfonamide
CID 159206718
2-[6-(2,4-dimethylphenyl)-1-methyl-2-oxo-3-pyridinyl]acetic acid
CID 82520331
potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
CID 158515896
2-[(2-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221035
4-(2-fluoro-4-methylphenyl)butan-2-one
CID 83696261
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220857

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid (CID 158652939) is 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid is Cc1ccc(Cc2c(C(=O)O)cc(C)c(=O)n2C)c(F)c1.
What is the InChIKey of 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is IBTUJFKALGXTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-9-4-5-11(13(17)6-9)8-14-12(16(20)21)7-10(2)15(19)18(14)3/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid?
2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-methylphenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 158652939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).