2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid

C10H8BrFO4 — CID 117469922

IUPAC2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
SMILESCOc1c(C(=O)C(=O)O)cc(Br)c(F)c1C
InChIInChI=1S/C10H8BrFO4/c1-4-7(12)6(11)3-5(9(4)16-2)8(13)10(14)15/h3H,1-2H3,(H,14,15)
InChIKeySGRRYYPQUSZQHZ-UHFFFAOYSA-N
MW291.07 g/mol
LogP2.17
Rot. Bonds3

About 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid

2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid (PubChem CID 117469922) has the molecular formula C10H8BrFO4 and a molecular weight of 291.07 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
PubChem CID117469922
Molecular FormulaC10H8BrFO4
Molecular Weight291.07 g/mol
Exact Mass289.96
IUPAC Name2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
SMILESCOc1c(C(=O)C(=O)O)cc(Br)c(F)c1C
InChIInChI=1S/C10H8BrFO4/c1-4-7(12)6(11)3-5(9(4)16-2)8(13)10(14)15/h3H,1-2H3,(H,14,15)
InChIKeySGRRYYPQUSZQHZ-UHFFFAOYSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.07
LogP ≤ 52.17
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-bromo-2,4-difluoro-3-methylbenzoic acid
CID 59875256
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
CID 117400181
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
2-(3-bromo-5-fluoro-2-methylphenyl)-2-oxoacetic acid
CID 117406309
1-bromo-2-fluoro-4-methoxy-3-methyl-5-prop-1-enylbenzene
CID 91061363
5-bromo-2-methoxy-3,4-dimethylbenzoyl chloride
CID 50883137
1-(5-bromo-3-fluoro-2,4-dimethoxyphenyl)ethanone
CID 84714598
2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
CID 117337071
2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117304898
2-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
CID 117328183
2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117434845
2-(4-fluoro-2-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117302524

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid (CID 117469922) is 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid is COc1c(C(=O)C(=O)O)cc(Br)c(F)c1C.
What is the InChIKey of 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid?
The InChIKey is SGRRYYPQUSZQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO4/c1-4-7(12)6(11)3-5(9(4)16-2)8(13)10(14)15/h3H,1-2H3,(H,14,15).
What are the key properties of 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid?
2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid has a molecular weight of 291.07 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117469922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).