ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate

C12H12BrFO4 — CID 171368276

IUPACethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Br)ccc(OCC)c1F
InChIInChI=1S/C12H12BrFO4/c1-3-17-8-6-5-7(13)9(10(8)14)11(15)12(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyOQDYJHWLVBQSQF-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate

ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate (PubChem CID 171368276) has the molecular formula C12H12BrFO4 and a molecular weight of 319.13 g/mol. Its IUPAC name is ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate
PubChem CID171368276
Molecular FormulaC12H12BrFO4
Molecular Weight319.13 g/mol
Exact Mass317.99
IUPAC Nameethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(Br)ccc(OCC)c1F
InChIInChI=1S/C12H12BrFO4/c1-3-17-8-6-5-7(13)9(10(8)14)11(15)12(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeyOQDYJHWLVBQSQF-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
methyl 6-bromo-3-ethoxy-2-methylbenzoate
CID 86723776
2-(4-ethoxy-2,3-difluorophenyl)-2-oxoacetic acid
CID 117331897
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate
CID 117484704
2-(6-chloro-3-ethoxy-2-fluorophenyl)-2-oxoacetic acid
CID 18444833
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate
CID 117108982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate (CID 171368276) is ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(Br)ccc(OCC)c1F.
What is the InChIKey of ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate?
The InChIKey is OQDYJHWLVBQSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO4/c1-3-17-8-6-5-7(13)9(10(8)14)11(15)12(16)18-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate?
ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate has a molecular weight of 319.13 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate is sourced from PubChem (CID 171368276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).