ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

C20H16BrF3O4 — CID 139561139

IUPACethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(Br)c2occ(C(F)(F)F)c2c1
InChIInChI=1S/C20H16BrF3O4/c1-2-26-18(25)9-13-5-3-4-6-17(13)27-10-12-7-14-15(20(22,23)24)11-28-19(14)16(21)8-12/h3-8,11H,2,9-10H2,1H3
InChIKeySWTHXFPSNOCADR-UHFFFAOYSA-N
MW457.24 g/mol
LogP5.90
Rot. Bonds6

About ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139561139) has the molecular formula C20H16BrF3O4 and a molecular weight of 457.24 g/mol. Its IUPAC name is ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID139561139
Molecular FormulaC20H16BrF3O4
Molecular Weight457.24 g/mol
Exact Mass456.02
IUPAC Nameethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(Br)c2occ(C(F)(F)F)c2c1
InChIInChI=1S/C20H16BrF3O4/c1-2-26-18(25)9-13-5-3-4-6-17(13)27-10-12-7-14-15(20(22,23)24)11-28-19(14)16(21)8-12/h3-8,11H,2,9-10H2,1H3
InChIKeySWTHXFPSNOCADR-UHFFFAOYSA-N
XLogP5.90
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.24
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate 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

(Z)-3-{7-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-benzofuran-2-yl}-2-fluoro-but-2-enoic acid
CID 10204841
(E)-3-{7-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-benzofuran-2-yl}-but-2-enoic acid
CID 10226478
(E)-3-{7-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-benzofuran-2-yl}-but-2-enoic acid
CID 10297135
Ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate
CID 165112707
Methyl 3-bromo-1-benzofuran-5-carboxylate
CID 22481688
(4-Bromo-2-propanoylphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 2461037
4-[2,6-Dibromo-4-(2-ethyl-1-benzofuran-3-carbonyl)phenoxy]butanoic acid
CID 168270776
3-(4-Bromophenyl)-5-tert-butyl-1-benzofuran
CID 150078598
Ethyl 5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 979557
7-Bromo-5-methyl-1-benzofuran
CID 21071801
7-Bromo-1-benzofuran-5-carboxylic acid
CID 22144751
(7-Bromobenzofuran-5-yl)methanol
CID 22144918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139561139) is ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(Br)c2occ(C(F)(F)F)c2c1.
What is the InChIKey of ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is SWTHXFPSNOCADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3O4/c1-2-26-18(25)9-13-5-3-4-6-17(13)27-10-12-7-14-15(20(22,23)24)11-28-19(14)16(21)8-12/h3-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 457.24 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).