2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid

C25H21F3N2O5 — CID 142221242

IUPAC2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
SMILESCCOc1cc(OCc2nc3ccccc3n2Cc2ccc(OC(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C25H21F3N2O5/c1-2-33-22-13-18(11-12-19(22)24(31)32)34-15-23-29-20-5-3-4-6-21(20)30(23)14-16-7-9-17(10-8-16)35-25(26,27)28/h3-13H,2,14-15H2,1H3,(H,31,32)
InChIKeyYIGLZZXCUDVCTR-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.66
Rot. Bonds9

About 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid

2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 142221242) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
PubChem CID142221242
Molecular FormulaC25H21F3N2O5
Molecular Weight486.45 g/mol
Exact Mass486.14
IUPAC Name2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
SMILESCCOc1cc(OCc2nc3ccccc3n2Cc2ccc(OC(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C25H21F3N2O5/c1-2-33-22-13-18(11-12-19(22)24(31)32)34-15-23-29-20-5-3-4-6-21(20)30(23)14-16-7-9-17(10-8-16)35-25(26,27)28/h3-13H,2,14-15H2,1H3,(H,31,32)
InChIKeyYIGLZZXCUDVCTR-UHFFFAOYSA-N
XLogP5.66
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]benzoic acid
CID 142209544
2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221181
2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid
CID 142209511
5-ethoxy-2-(methoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole
CID 134126943
6-chloro-2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole
CID 134126909
1-[4-[6-fluoro-2-(phenoxymethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazin-1-yl]propan-2-one
CID 69343002
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid
CID 142209527
4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid
CID 59405924
1-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998087
2-[(2-methoxyphenoxy)methyl]-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 16997463
methyl 2-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methoxy]benzoate
CID 142221111

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid (CID 142221242) is 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid is CCOc1cc(OCc2nc3ccccc3n2Cc2ccc(OC(F)(F)F)cc2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is YIGLZZXCUDVCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c1-2-33-22-13-18(11-12-19(22)24(31)32)34-15-23-29-20-5-3-4-6-21(20)30(23)14-16-7-9-17(10-8-16)35-25(26,27)28/h3-13H,2,14-15H2,1H3,(H,31,32).
What are the key properties of 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid?
2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 486.45 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 142221242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).