2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid

C21H22N2O2 — CID 82560688

IUPAC2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2nccn2Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)17-10-8-15(9-11-17)19-22-12-13-23(19)14-16-6-4-5-7-18(16)20(24)25/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyQQNYINNAOLIEHM-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.59
Rot. Bonds4

About 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid

2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 82560688) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID82560688
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2nccn2Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)17-10-8-15(9-11-17)19-22-12-13-23(19)14-16-6-4-5-7-18(16)20(24)25/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyQQNYINNAOLIEHM-UHFFFAOYSA-N
XLogP4.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-fluorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560539
2-[[2-(3,5-dimethoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560728
2-[[2-(3-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560569
2-[[2-(3-bromo-5-fluorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560852
benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
CID 173037307
5-methyl-4-[(2-phenylimidazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 80727244
methyl 2-[[2-(3-bromophenyl)imidazol-1-yl]methyl]benzoate
CID 82561345
2-(4-bromophenyl)-1-[(2-methylsulfonylphenyl)methyl]imidazole
CID 82562212
N-[4-(1-benzylimidazol-2-yl)phenyl]acetamide
CID 82559363
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82559982
2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560231
3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid (CID 82560688) is 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid is CC(C)(C)c1ccc(-c2nccn2Cc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is QQNYINNAOLIEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2,3)17-10-8-15(9-11-17)19-22-12-13-23(19)14-16-6-4-5-7-18(16)20(24)25/h4-13H,14H2,1-3H3,(H,24,25).
What are the key properties of 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid?
2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 82560688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).