5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid

C23H21F3N2O5 — CID 67870509

IUPAC5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(Cc2ccc(OCc3cccc(C(=O)O)c3C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C23H21F3N2O5/c1-2-4-18-27-17(20(28-18)22(31)32)11-13-7-9-15(10-8-13)33-12-14-5-3-6-16(21(29)30)19(14)23(24,25)26/h3,5-10H,2,4,11-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyWKJVTKASDISZRL-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.95
Rot. Bonds9

About 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid

5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid (PubChem CID 67870509) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid
PubChem CID67870509
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(Cc2ccc(OCc3cccc(C(=O)O)c3C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C23H21F3N2O5/c1-2-4-18-27-17(20(28-18)22(31)32)11-13-7-9-15(10-8-13)33-12-14-5-3-6-16(21(29)30)19(14)23(24,25)26/h3,5-10H,2,4,11-12H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyWKJVTKASDISZRL-UHFFFAOYSA-N
XLogP4.95
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-[(3-carboxy-2-methylphenyl)methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid
CID 67871727
3-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenoxy]methyl]-2-(trifluoromethyl)benzoic acid
CID 67793099
3-[(4-propylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63075184
2-[[4-[(2-ethyl-5,7-dimethyl-3H-benzimidazol-4-yl)methyl]phenoxy]methyl]benzoic acid
CID 67792862
5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid
CID 172824911
6-[(4-propylphenoxy)methyl]pyridine-2-carboxylic acid
CID 106903358
2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]benzoic acid
CID 154194947
2-[[4-(2-carboxy-2-methylpropyl)phenoxy]methyl]benzoic acid
CID 67598632
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
4-fluoro-3-[(4-propylphenoxy)methyl]benzoic acid
CID 63530139
2-[(2-ethyl-3H-benzimidazol-5-yl)oxymethyl]benzoic acid
CID 84816254
2-[(4-propylphenoxy)methyl]furan-3-carboxylic acid
CID 62550489

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid (CID 67870509) is 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid is CCCc1nc(C(=O)O)c(Cc2ccc(OCc3cccc(C(=O)O)c3C(F)(F)F)cc2)[nH]1.
What is the InChIKey of 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid?
The InChIKey is WKJVTKASDISZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-2-4-18-27-17(20(28-18)22(31)32)11-13-7-9-15(10-8-13)33-12-14-5-3-6-16(21(29)30)19(14)23(24,25)26/h3,5-10H,2,4,11-12H2,1H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid?
5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid has a molecular weight of 462.42 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-carboxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-propyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 67870509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).