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

C25H21F3N2O3 — CID 142209511

IUPAC2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2Cc2ccccc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C25H21F3N2O3/c1-2-33-22-13-16(11-12-18(22)24(31)32)14-23-29-20-9-5-6-10-21(20)30(23)15-17-7-3-4-8-19(17)25(26,27)28/h3-13H,2,14-15H2,1H3,(H,31,32)
InChIKeySDBCURCNVANDOL-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.79
Rot. Bonds7

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

2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid (PubChem CID 142209511) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid
PubChem CID142209511
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2Cc2ccccc2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C25H21F3N2O3/c1-2-33-22-13-16(11-12-18(22)24(31)32)14-23-29-20-9-5-6-10-21(20)30(23)15-17-7-3-4-8-19(17)25(26,27)28/h3-13H,2,14-15H2,1H3,(H,31,32)
InChIKeySDBCURCNVANDOL-UHFFFAOYSA-N
XLogP5.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid
CID 142209527
2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221242
2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221181
1-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995895
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
3-[(2-ethylbenzimidazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 63107308
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17032646
2-[(2-ethylbenzimidazol-1-yl)methyl]benzamide
CID 116622514
4-(cyanomethyl)-2-ethoxybenzoic acid
CID 21261767
2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
CID 18878488
2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole
CID 18878494

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid (CID 142209511) is 2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid is CCOc1cc(Cc2nc3ccccc3n2Cc2ccccc2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid?
The InChIKey is SDBCURCNVANDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-2-33-22-13-16(11-12-18(22)24(31)32)14-23-29-20-9-5-6-10-21(20)30(23)15-17-7-3-4-8-19(17)25(26,27)28/h3-13H,2,14-15H2,1H3,(H,31,32).
What are the key properties of 2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid?
2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid has a molecular weight of 454.45 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 142209511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).