ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate

C25H17BrF3N3O4 — CID 69447273

IUPACethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)ccc2o1
InChIInChI=1S/C25H17BrF3N3O4/c1-2-34-23(33)21-10-13-9-17(7-8-20(13)36-21)35-16-5-3-15(4-6-16)30-24-31-19-12-14(25(27,28)29)11-18(26)22(19)32-24/h3-12H,2H2,1H3,(H2,30,31,32)
InChIKeyCTVZBPMZQVRJRO-UHFFFAOYSA-N
MW560.33 g/mol
LogP7.80
Rot. Bonds6

About ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate

ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate (PubChem CID 69447273) has the molecular formula C25H17BrF3N3O4 and a molecular weight of 560.33 g/mol. Its IUPAC name is ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
PubChem CID69447273
Molecular FormulaC25H17BrF3N3O4
Molecular Weight560.33 g/mol
Exact Mass559.04
IUPAC Nameethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)ccc2o1
InChIInChI=1S/C25H17BrF3N3O4/c1-2-34-23(33)21-10-13-9-17(7-8-20(13)36-21)35-16-5-3-15(4-6-16)30-24-31-19-12-14(25(27,28)29)11-18(26)22(19)32-24/h3-12H,2H2,1H3,(H2,30,31,32)
InChIKeyCTVZBPMZQVRJRO-UHFFFAOYSA-N
XLogP7.80
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.33
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate (CID 69447273) is ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(Oc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)ccc2o1.
What is the InChIKey of ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The InChIKey is CTVZBPMZQVRJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrF3N3O4/c1-2-34-23(33)21-10-13-9-17(7-8-20(13)36-21)35-16-5-3-15(4-6-16)30-24-31-19-12-14(25(27,28)29)11-18(26)22(19)32-24/h3-12H,2H2,1H3,(H2,30,31,32).
What are the key properties of ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate has a molecular weight of 560.33 g/mol, XLogP of 7.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 69447273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).