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

C26H20F3N3O4 — CID 143005753

IUPACethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(Nc4nc5c(C)cc(C(F)(F)F)cc5[nH]4)cc3)ccc2o1
InChIInChI=1S/C26H20F3N3O4/c1-3-34-24(33)22-12-15-11-19(8-9-21(15)36-22)35-18-6-4-17(5-7-18)30-25-31-20-13-16(26(27,28)29)10-14(2)23(20)32-25/h4-13H,3H2,1-2H3,(H2,30,31,32)
InChIKeyOQZTZQQFYHNNOY-UHFFFAOYSA-N
MW495.46 g/mol
LogP7.35
Rot. Bonds6

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

ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate (PubChem CID 143005753) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
PubChem CID143005753
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Nameethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(Nc4nc5c(C)cc(C(F)(F)F)cc5[nH]4)cc3)ccc2o1
InChIInChI=1S/C26H20F3N3O4/c1-3-34-24(33)22-12-15-11-19(8-9-21(15)36-22)35-18-6-4-17(5-7-18)30-25-31-20-13-16(26(27,28)29)10-14(2)23(20)32-25/h4-13H,3H2,1-2H3,(H2,30,31,32)
InChIKeyOQZTZQQFYHNNOY-UHFFFAOYSA-N
XLogP7.35
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 57.35
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-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate (CID 143005753) is ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(Oc3ccc(Nc4nc5c(C)cc(C(F)(F)F)cc5[nH]4)cc3)ccc2o1.
What is the InChIKey of ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The InChIKey is OQZTZQQFYHNNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-3-34-24(33)22-12-15-11-19(8-9-21(15)36-22)35-18-6-4-17(5-7-18)30-25-31-20-13-16(26(27,28)29)10-14(2)23(20)32-25/h4-13H,3H2,1-2H3,(H2,30,31,32).
What are the key properties of ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
ethyl 5-[4-[[4-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate has a molecular weight of 495.46 g/mol, XLogP of 7.35, 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-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 143005753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).