2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid

C10H9FO4 — CID 117302524

IUPAC2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid
SMILESCOc1cc(F)c(C)cc1C(=O)C(=O)O
InChIInChI=1S/C10H9FO4/c1-5-3-6(9(12)10(13)14)8(15-2)4-7(5)11/h3-4H,1-2H3,(H,13,14)
InChIKeyMBDFLOGAAHCXQR-UHFFFAOYSA-N
MW212.18 g/mol
LogP1.41
Rot. Bonds3

About 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid

2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid (PubChem CID 117302524) has the molecular formula C10H9FO4 and a molecular weight of 212.18 g/mol. Its IUPAC name is 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid
PubChem CID117302524
Molecular FormulaC10H9FO4
Molecular Weight212.18 g/mol
Exact Mass212.05
IUPAC Name2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid
SMILESCOc1cc(F)c(C)cc1C(=O)C(=O)O
InChIInChI=1S/C10H9FO4/c1-5-3-6(9(12)10(13)14)8(15-2)4-7(5)11/h3-4H,1-2H3,(H,13,14)
InChIKeyMBDFLOGAAHCXQR-UHFFFAOYSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-methoxy-N,N,4-trimethylbenzamide
CID 164883070
methyl 2-(2-methoxy-4,5-dimethylphenyl)-2-oxoacetate
CID 82114608
2-(5-fluoro-2-methoxy-4-methylphenyl)acetic acid
CID 84668061
2-(2-methoxy-4,5-dimethylphenyl)prop-2-enoic acid
CID 82283268
2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
2-(2-fluoro-5-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 18444784
(2-chloro-4-fluoro-5-methylphenyl)-(4-chloro-2-methoxyphenyl)methanone
CID 81045720
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129212
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291
(Z)-3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)prop-2-enamide
CID 143084517
2-[4-(difluoromethyl)-2-methoxyphenyl]-2-oxoacetic acid
CID 117331891

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid (CID 117302524) is 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid is COc1cc(F)c(C)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid?
The InChIKey is MBDFLOGAAHCXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4/c1-5-3-6(9(12)10(13)14)8(15-2)4-7(5)11/h3-4H,1-2H3,(H,13,14).
What are the key properties of 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid?
2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid has a molecular weight of 212.18 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117302524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).