4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid

C10H8BrFO4 — CID 166063563

IUPAC4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid
SMILESO=C(O)CC(=O)COc1cc(F)cc(Br)c1
InChIInChI=1S/C10H8BrFO4/c11-6-1-7(12)3-9(2-6)16-5-8(13)4-10(14)15/h1-3H,4-5H2,(H,14,15)
InChIKeyJQMJVLGHPGHOQU-UHFFFAOYSA-N
MW291.07 g/mol
LogP2.01
Rot. Bonds5

About 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid

4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid (PubChem CID 166063563) has the molecular formula C10H8BrFO4 and a molecular weight of 291.07 g/mol. Its IUPAC name is 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid
PubChem CID166063563
Molecular FormulaC10H8BrFO4
Molecular Weight291.07 g/mol
Exact Mass289.96
IUPAC Name4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid
SMILESO=C(O)CC(=O)COc1cc(F)cc(Br)c1
InChIInChI=1S/C10H8BrFO4/c11-6-1-7(12)3-9(2-6)16-5-8(13)4-10(14)15/h1-3H,4-5H2,(H,14,15)
InChIKeyJQMJVLGHPGHOQU-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.07
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-5-fluorophenoxy)acetic acid
CID 81321991
2-(3-bromo-5-fluorophenoxy)-1-phenylethanone
CID 81332556
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
2-(3-bromo-5-fluorophenoxy)-N-butan-2-ylacetamide
CID 80964753
2-(3-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113449047
1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene
CID 103066166
4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid
CID 81313770
2-(3-bromo-5-fluorophenoxy)-N-(2-methylphenyl)acetamide
CID 80964387
2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 81331611
2-(3-bromo-5-fluorophenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 81331985
2-(3-bromo-5-fluorophenoxy)-1-(4-ethylphenyl)ethanone
CID 81331658
1-bromo-3-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-fluorobenzene
CID 106438543

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid?
The IUPAC name of 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid (CID 166063563) is 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid.
What is the SMILES notation for 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid?
The canonical SMILES for 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid is O=C(O)CC(=O)COc1cc(F)cc(Br)c1.
What is the InChIKey of 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid?
The InChIKey is JQMJVLGHPGHOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO4/c11-6-1-7(12)3-9(2-6)16-5-8(13)4-10(14)15/h1-3H,4-5H2,(H,14,15).
What are the key properties of 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid?
4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid has a molecular weight of 291.07 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid is sourced from PubChem (CID 166063563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).