3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid

C23H17F3N2O5 — CID 68661793

IUPAC3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C23H17F3N2O5/c1-28-20-12-17(32-16-6-3-7-18(11-16)33-23(24,25)26)8-9-19(20)27-21(28)13-31-15-5-2-4-14(10-15)22(29)30/h2-12H,13H2,1H3,(H,29,30)
InChIKeyZKTOXNZNHAZRCB-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.54
Rot. Bonds7

About 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid

3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 68661793) has the molecular formula C23H17F3N2O5 and a molecular weight of 458.39 g/mol. Its IUPAC name is 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid
PubChem CID68661793
Molecular FormulaC23H17F3N2O5
Molecular Weight458.39 g/mol
Exact Mass458.11
IUPAC Name3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(OC(F)(F)F)c3)cc21
InChIInChI=1S/C23H17F3N2O5/c1-28-20-12-17(32-16-6-3-7-18(11-16)33-23(24,25)26)8-9-19(20)27-21(28)13-31-15-5-2-4-14(10-15)22(29)30/h2-12H,13H2,1H3,(H,29,30)
InChIKeyZKTOXNZNHAZRCB-UHFFFAOYSA-N
XLogP5.54
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid (CID 68661793) is 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid is Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(OC(F)(F)F)c3)cc21.
What is the InChIKey of 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is ZKTOXNZNHAZRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O5/c1-28-20-12-17(32-16-6-3-7-18(11-16)33-23(24,25)26)8-9-19(20)27-21(28)13-31-15-5-2-4-14(10-15)22(29)30/h2-12H,13H2,1H3,(H,29,30).
What are the key properties of 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid?
3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 458.39 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-6-[3-(trifluoromethoxy)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 68661793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).