ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid

C46H34F6N4O6 — CID 87302196

IUPACethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2cccc3c2nc(Oc2cccc(C(F)(F)F)c2)n3C)c1.Cn1c(Oc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)O)c3)cccc21
InChIInChI=1S/C24H19F3N2O3.C22H15F3N2O3/c1-3-31-22(30)16-8-4-7-15(13-16)19-11-6-12-20-21(19)28-23(29(20)2)32-18-10-5-9-17(14-18)24(25,26)27;1-27-18-10-4-9-17(13-5-2-6-14(11-13)20(28)29)19(18)26-21(27)30-16-8-3-7-15(12-16)22(23,24)25/h4-14H,3H2,1-2H3;2-12H,1H3,(H,28,29)
InChIKeyIIJVTVHPLXCJFA-UHFFFAOYSA-N
MW852.79 g/mol
LogP11.98
Rot. Bonds9

About ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid

ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid (PubChem CID 87302196) has the molecular formula C46H34F6N4O6 and a molecular weight of 852.79 g/mol. Its IUPAC name is ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Nameethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
PubChem CID87302196
Molecular FormulaC46H34F6N4O6
Molecular Weight852.79 g/mol
Exact Mass852.24
IUPAC Nameethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2cccc3c2nc(Oc2cccc(C(F)(F)F)c2)n3C)c1.Cn1c(Oc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)O)c3)cccc21
InChIInChI=1S/C24H19F3N2O3.C22H15F3N2O3/c1-3-31-22(30)16-8-4-7-15(13-16)19-11-6-12-20-21(19)28-23(29(20)2)32-18-10-5-9-17(14-18)24(25,26)27;1-27-18-10-4-9-17(13-5-2-6-14(11-13)20(28)29)19(18)26-21(27)30-16-8-3-7-15(12-16)22(23,24)25/h4-14H,3H2,1-2H3;2-12H,1H3,(H,28,29)
InChIKeyIIJVTVHPLXCJFA-UHFFFAOYSA-N
XLogP11.98
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.79
LogP ≤ 511.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid with MolForge

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Related Compounds

ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate
CID 67186769
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
CID 87301894
3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
CID 67185817
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2769127
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate
CID 67190183
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid?
The IUPAC name of ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid (CID 87302196) is ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid.
What is the SMILES notation for ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid?
The canonical SMILES for ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid is CCOC(=O)c1cccc(-c2cccc3c2nc(Oc2cccc(C(F)(F)F)c2)n3C)c1.Cn1c(Oc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)O)c3)cccc21.
What is the InChIKey of ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid?
The InChIKey is IIJVTVHPLXCJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3.C22H15F3N2O3/c1-3-31-22(30)16-8-4-7-15(13-16)19-11-6-12-20-21(19)28-23(29(20)2)32-18-10-5-9-17(14-18)24(25,26)27;1-27-18-10-4-9-17(13-5-2-6-14(11-13)20(28)29)19(18)26-21(27)30-16-8-3-7-15(12-16)22(23,24)25/h4-14H,3H2,1-2H3;2-12H,1H3,(H,28,29).
What are the key properties of ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid?
ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid has a molecular weight of 852.79 g/mol, XLogP of 11.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid is sourced from PubChem (CID 87302196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).