2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid

C15H18N2O2 — CID 82300474

IUPAC2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Cc2ncc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)11-6-4-10(5-7-11)8-13-16-9-12(17-13)14(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyBRJIHHXAMIAXNI-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.00
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid

2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid (PubChem CID 82300474) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid
PubChem CID82300474
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Cc2ncc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)11-6-4-10(5-7-11)8-13-16-9-12(17-13)14(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyBRJIHHXAMIAXNI-UHFFFAOYSA-N
XLogP3.00
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-1H-imidazole-4-carboxylic acid
CID 2738139
Desethyl-etomidate
CID 297427
2-[(E)-2-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-3H-imidazole-4-carboxylic acid
CID 19002087
1-((1R)-1-phenylethyl)-1H-imidazole-5-carboxylic acid
CID 759856
2-(Pyridin-4-yl)-1H-imidazole-5-carboxylic acid
CID 12405519
2-(4-chlorophenyl)-1H-imidazole-5-carboxylic acid
CID 10513265
2-(4-(trifluoromethyl)phenyl)-1H-imidazole-5-carboxylic acid
CID 53416269
2-Phenylimidazole-4-carboxylic acid hydrochloride
CID 54594496
Isopenillic Acid
CID 13751903
2-Methyl-3-(1-phenylethyl)imidazole-4-carboxylic acid
CID 303176
(2R)-2-amino-3-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoic acid
CID 178319897
2-phenyl-1H-imidazole-5-carboxylate
CID 6933354

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid (CID 82300474) is 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid is CC(C)(C)c1ccc(Cc2ncc(C(=O)O)[nH]2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is BRJIHHXAMIAXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)11-6-4-10(5-7-11)8-13-16-9-12(17-13)14(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid?
2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 82300474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).