2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid

C10H7F3O5 — CID 117414453

IUPAC2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid
SMILESCOc1c(C(F)(F)F)ccc(C(=O)C(=O)O)c1O
InChIInChI=1S/C10H7F3O5/c1-18-8-5(10(11,12)13)3-2-4(6(8)14)7(15)9(16)17/h2-3,14H,1H3,(H,16,17)
InChIKeyUUWQFWFVYDUNED-UHFFFAOYSA-N
MW264.15 g/mol
LogP1.69
Rot. Bonds3

About 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid

2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid (PubChem CID 117414453) has the molecular formula C10H7F3O5 and a molecular weight of 264.15 g/mol. Its IUPAC name is 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid
PubChem CID117414453
Molecular FormulaC10H7F3O5
Molecular Weight264.15 g/mol
Exact Mass264.02
IUPAC Name2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid
SMILESCOc1c(C(F)(F)F)ccc(C(=O)C(=O)O)c1O
InChIInChI=1S/C10H7F3O5/c1-18-8-5(10(11,12)13)3-2-4(6(8)14)7(15)9(16)17/h2-3,14H,1H3,(H,16,17)
InChIKeyUUWQFWFVYDUNED-UHFFFAOYSA-N
XLogP1.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117454085
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
2-hydroxy-3-methoxy-4-(trifluoromethyl)benzaldehyde
CID 84685306
2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117304898
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
CID 117328183
5-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 136995053
1-[2-methoxy-3-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 159661681
1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171033840
2,4-dihydroxy-3-methoxybenzoic acid
CID 3021603
6-chloro-2-methoxy-3-(trifluoromethyl)benzoyl chloride
CID 171002787

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid (CID 117414453) is 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid is COc1c(C(F)(F)F)ccc(C(=O)C(=O)O)c1O.
What is the InChIKey of 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid?
The InChIKey is UUWQFWFVYDUNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O5/c1-18-8-5(10(11,12)13)3-2-4(6(8)14)7(15)9(16)17/h2-3,14H,1H3,(H,16,17).
What are the key properties of 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid?
2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid has a molecular weight of 264.15 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-methoxy-4-(trifluoromethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117414453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).