methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate

C24H15BrF3N3O4 — CID 69448946

IUPACmethyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cccc(Oc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)c2o1
InChIInChI=1S/C24H15BrF3N3O4/c1-33-22(32)19-9-12-3-2-4-18(21(12)35-19)34-15-7-5-14(6-8-15)29-23-30-17-11-13(24(26,27)28)10-16(25)20(17)31-23/h2-11H,1H3,(H2,29,30,31)
InChIKeyGWUJKZIBHOBZRF-UHFFFAOYSA-N
MW546.30 g/mol
LogP7.41
Rot. Bonds5

About methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate

methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate (PubChem CID 69448946) has the molecular formula C24H15BrF3N3O4 and a molecular weight of 546.30 g/mol. Its IUPAC name is methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
PubChem CID69448946
Molecular FormulaC24H15BrF3N3O4
Molecular Weight546.30 g/mol
Exact Mass545.02
IUPAC Namemethyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cccc(Oc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)c2o1
InChIInChI=1S/C24H15BrF3N3O4/c1-33-22(32)19-9-12-3-2-4-18(21(12)35-19)34-15-7-5-14(6-8-15)29-23-30-17-11-13(24(26,27)28)10-16(25)20(17)31-23/h2-11H,1H3,(H2,29,30,31)
InChIKeyGWUJKZIBHOBZRF-UHFFFAOYSA-N
XLogP7.41
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.30
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2399281
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 135466156
ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
CID 69447273
7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide
CID 69447357
methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
CID 69448288
[7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-yl] carbamate
CID 69567718
[5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-yl] ethyl carbonate
CID 69568834
[7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-yl] methyl carbonate
CID 69569243
ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
CID 143005753
ethyl 7-[4-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate
CID 11511893
methyl 7-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate
CID 11635293
ethyl 5-[4-[(4-bromo-6-fluoro-1H-benzimidazol-2-yl)-(difluoromethyl)amino]phenoxy]-1-benzofuran-2-carboxylate
CID 11642568

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate (CID 69448946) is methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cccc(Oc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)c2o1.
What is the InChIKey of methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The InChIKey is GWUJKZIBHOBZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF3N3O4/c1-33-22(32)19-9-12-3-2-4-18(21(12)35-19)34-15-7-5-14(6-8-15)29-23-30-17-11-13(24(26,27)28)10-16(25)20(17)31-23/h2-11H,1H3,(H2,29,30,31).
What are the key properties of methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate has a molecular weight of 546.30 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 69448946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).