ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate

C17H15BrFNO4 — CID 2627574

IUPACethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H15BrFNO4/c1-2-23-17(22)11-3-6-13(7-4-11)20-16(21)10-24-15-8-5-12(19)9-14(15)18/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyIMPZXVMYEDNKFS-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.78
Rot. Bonds6

About ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate

ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate (PubChem CID 2627574) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
PubChem CID2627574
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Nameethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H15BrFNO4/c1-2-23-17(22)11-3-6-13(7-4-11)20-16(21)10-24-15-8-5-12(19)9-14(15)18/h3-9H,2,10H2,1H3,(H,20,21)
InChIKeyIMPZXVMYEDNKFS-UHFFFAOYSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate 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 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 5254135
dimethyl 5-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2627534
ethyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 26636676
2-(2-bromo-4-fluorophenoxy)-N-(4-methylsulfonylphenyl)acetamide
CID 18077210
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
2-(2-bromo-4-methoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 104704640
2-(2-bromo-4-fluorophenoxy)-N-(3-hydroxy-4-methoxyphenyl)acetamide
CID 7478739
ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 3337210
ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 61344943
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
2-(2-bromo-4-fluorophenoxy)-N-methoxyacetamide
CID 51279328
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate (CID 2627574) is ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(F)cc2Br)cc1.
What is the InChIKey of ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate?
The InChIKey is IMPZXVMYEDNKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-2-23-17(22)11-3-6-13(7-4-11)20-16(21)10-24-15-8-5-12(19)9-14(15)18/h3-9H,2,10H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate?
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate has a molecular weight of 396.21 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 2627574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).