methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

C17H13BrF3NO4 — CID 36940941

IUPACmethyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C17H13BrF3NO4/c1-25-16(24)10-6-7-14(12(18)8-10)26-9-15(23)22-13-5-3-2-4-11(13)17(19,20)21/h2-8H,9H2,1H3,(H,22,23)
InChIKeyLHYZGMHYVOUUBO-UHFFFAOYSA-N
MW432.19 g/mol
LogP4.27
Rot. Bonds5

About methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate

methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 36940941) has the molecular formula C17H13BrF3NO4 and a molecular weight of 432.19 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID36940941
Molecular FormulaC17H13BrF3NO4
Molecular Weight432.19 g/mol
Exact Mass431.00
IUPAC Namemethyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C17H13BrF3NO4/c1-25-16(24)10-6-7-14(12(18)8-10)26-9-15(23)22-13-5-3-2-4-11(13)17(19,20)21/h2-8H,9H2,1H3,(H,22,23)
InChIKeyLHYZGMHYVOUUBO-UHFFFAOYSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.19
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]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

methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
CID 36941226
[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3938129
methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate
CID 24651307
2-(5-bromo-2-chlorophenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112828407
3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 45447437
N-[2-(trifluoromethyl)phenyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978103
methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
CID 36943388
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
2-(3,5-dimethoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7713877
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3536553

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate (CID 36940941) is methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is COC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is LHYZGMHYVOUUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO4/c1-25-16(24)10-6-7-14(12(18)8-10)26-9-15(23)22-13-5-3-2-4-11(13)17(19,20)21/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate?
methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 432.19 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 36940941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).