ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate

C11H10BrFO4 — CID 117490190

IUPACethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(OC)c(Br)c1
InChIInChI=1S/C11H10BrFO4/c1-3-17-11(15)9(14)6-4-7(12)10(16-2)8(13)5-6/h4-5H,3H2,1-2H3
InChIKeyPGRFBMMNJNDKJM-UHFFFAOYSA-N
MW305.10 g/mol
LogP2.34
Rot. Bonds4

About ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate

ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate (PubChem CID 117490190) has the molecular formula C11H10BrFO4 and a molecular weight of 305.10 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
PubChem CID117490190
Molecular FormulaC11H10BrFO4
Molecular Weight305.10 g/mol
Exact Mass303.97
IUPAC Nameethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)c(OC)c(Br)c1
InChIInChI=1S/C11H10BrFO4/c1-3-17-11(15)9(14)6-4-7(12)10(16-2)8(13)5-6/h4-5H,3H2,1-2H3
InChIKeyPGRFBMMNJNDKJM-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117466588
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673
ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
CID 117458800
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-oxo-2-(2,3,5-trifluoro-6-methoxyphenyl)acetate
CID 117409582
ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate
CID 117404166
ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate
CID 117412159
ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate
CID 117375415
5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
CID 117388275
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate (CID 117490190) is ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)c(OC)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate?
The InChIKey is PGRFBMMNJNDKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO4/c1-3-17-11(15)9(14)6-4-7(12)10(16-2)8(13)5-6/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate?
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate has a molecular weight of 305.10 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117490190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).