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

C24H15ClF3N3O4 — CID 69448288

IUPACmethyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cccc(Oc3ccc(Nc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)cc3)c2o1
InChIInChI=1S/C24H15ClF3N3O4/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)
InChIKeyYXPUFVVDOZATRM-UHFFFAOYSA-N
MW501.85 g/mol
LogP7.30
Rot. Bonds5

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

methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate (PubChem CID 69448288) has the molecular formula C24H15ClF3N3O4 and a molecular weight of 501.85 g/mol. Its IUPAC name is methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
PubChem CID69448288
Molecular FormulaC24H15ClF3N3O4
Molecular Weight501.85 g/mol
Exact Mass501.07
IUPAC Namemethyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1cc2cccc(Oc3ccc(Nc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)cc3)c2o1
InChIInChI=1S/C24H15ClF3N3O4/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)
InChIKeyYXPUFVVDOZATRM-UHFFFAOYSA-N
XLogP7.30
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate (CID 69448288) is methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate is COC(=O)c1cc2cccc(Oc3ccc(Nc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)cc3)c2o1.
What is the InChIKey of methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
The InChIKey is YXPUFVVDOZATRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O4/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-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate?
methyl 7-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate has a molecular weight of 501.85 g/mol, XLogP of 7.30, 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-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 69448288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).