3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid

C14H14F3NO5 — CID 87269894

IUPAC3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid
SMILESCOc1c(C)cc(C(F)(F)F)c(C(=O)O)c1NC(=O)CC(C)=O
InChIInChI=1S/C14H14F3NO5/c1-6-4-8(14(15,16)17)10(13(21)22)11(12(6)23-3)18-9(20)5-7(2)19/h4H,5H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyYPYWPIFQJMBUMH-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.64
Rot. Bonds5

About 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid

3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid (PubChem CID 87269894) has the molecular formula C14H14F3NO5 and a molecular weight of 333.26 g/mol. Its IUPAC name is 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid
PubChem CID87269894
Molecular FormulaC14H14F3NO5
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Name3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid
SMILESCOc1c(C)cc(C(F)(F)F)c(C(=O)O)c1NC(=O)CC(C)=O
InChIInChI=1S/C14H14F3NO5/c1-6-4-8(14(15,16)17)10(13(21)22)11(12(6)23-3)18-9(20)5-7(2)19/h4H,5H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyYPYWPIFQJMBUMH-UHFFFAOYSA-N
XLogP2.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 82667545
2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 82389554
1-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 170996803
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
3-(4-methoxy-2,3,6-trimethylanilino)-3-oxopropanoic acid
CID 115163267
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
N-(2-methoxy-3,4,6-trimethylphenyl)-4-oxopentanamide
CID 115176749
methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
CID 115174171
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
2-(difluoromethyl)-4-methoxy-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118826032
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 170757552

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid (CID 87269894) is 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid is COc1c(C)cc(C(F)(F)F)c(C(=O)O)c1NC(=O)CC(C)=O.
What is the InChIKey of 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid?
The InChIKey is YPYWPIFQJMBUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO5/c1-6-4-8(14(15,16)17)10(13(21)22)11(12(6)23-3)18-9(20)5-7(2)19/h4H,5H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid?
3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid has a molecular weight of 333.26 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methyl-2-(3-oxobutanoylamino)-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 87269894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).