3-(3-tert-butylimidazol-4-yl)benzoic acid

C14H16N2O2 — CID 115054876

IUPAC3-(3-tert-butylimidazol-4-yl)benzoic acid
SMILESCC(C)(C)n1cncc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)16-9-15-8-12(16)10-5-4-6-11(7-10)13(17)18/h4-9H,1-3H3,(H,17,18)
InChIKeyJJPGXCQAMNQWOS-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.00
Rot. Bonds2

About 3-(3-tert-butylimidazol-4-yl)benzoic acid

3-(3-tert-butylimidazol-4-yl)benzoic acid (PubChem CID 115054876) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(3-tert-butylimidazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-tert-butylimidazol-4-yl)benzoic acid
PubChem CID115054876
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-(3-tert-butylimidazol-4-yl)benzoic acid
SMILESCC(C)(C)n1cncc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)16-9-15-8-12(16)10-5-4-6-11(7-10)13(17)18/h4-9H,1-3H3,(H,17,18)
InChIKeyJJPGXCQAMNQWOS-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyridin-3-ylbenzoic acid
CID 2795575
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(1-methylimidazol-4-yl)benzoic acid
CID 82608062
3-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117127903
3-(3-carboxyphenyl)pyridine-4-carboxylic acid
CID 53223171
3-(5-methylimidazol-1-yl)benzoic acid
CID 82512347
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-[1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid
CID 11558235
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylimidazol-4-yl)benzoic acid?
The IUPAC name of 3-(3-tert-butylimidazol-4-yl)benzoic acid (CID 115054876) is 3-(3-tert-butylimidazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(3-tert-butylimidazol-4-yl)benzoic acid?
The canonical SMILES for 3-(3-tert-butylimidazol-4-yl)benzoic acid is CC(C)(C)n1cncc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-tert-butylimidazol-4-yl)benzoic acid?
The InChIKey is JJPGXCQAMNQWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)16-9-15-8-12(16)10-5-4-6-11(7-10)13(17)18/h4-9H,1-3H3,(H,17,18).
What are the key properties of 3-(3-tert-butylimidazol-4-yl)benzoic acid?
3-(3-tert-butylimidazol-4-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylimidazol-4-yl)benzoic acid is sourced from PubChem (CID 115054876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).