4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid

C14H16N2O2 — CID 82513508

IUPAC4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(C)nc(C)c1C
InChIInChI=1S/C14H16N2O2/c1-8-5-6-12(14(17)18)7-13(8)16-10(3)9(2)15-11(16)4/h5-7H,1-4H3,(H,17,18)
InChIKeyBXHOSYMFFYHMSN-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.80
Rot. Bonds2

About 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid

4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid (PubChem CID 82513508) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid
PubChem CID82513508
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1c(C)nc(C)c1C
InChIInChI=1S/C14H16N2O2/c1-8-5-6-12(14(17)18)7-13(8)16-10(3)9(2)15-11(16)4/h5-7H,1-4H3,(H,17,18)
InChIKeyBXHOSYMFFYHMSN-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dimethylphenyl)-2,5-dimethylimidazole-4-carboxylic acid
CID 82294279
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
3-(4-iodopyrazol-1-yl)-4-methylbenzoic acid
CID 105405683
3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82770415
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
CID 4079543
2,5-dimethyl-3-(2,4,6-trimethylphenyl)imidazole-4-carboxylic acid
CID 82300567
2,3-dimethylimidazo[1,2-a]pyridine-7-carboxylic acid
CID 53397324
3-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 126291756
3-(2-chloro-4-iodophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 107607370
4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
CID 82369930
3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
CID 79686719
[4-methyl-3-(2-methylimidazo[4,5-b]pyridin-3-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 46277321

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid?
The IUPAC name of 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid (CID 82513508) is 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid?
The canonical SMILES for 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid is Cc1ccc(C(=O)O)cc1-n1c(C)nc(C)c1C.
What is the InChIKey of 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid?
The InChIKey is BXHOSYMFFYHMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8-5-6-12(14(17)18)7-13(8)16-10(3)9(2)15-11(16)4/h5-7H,1-4H3,(H,17,18).
What are the key properties of 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid?
4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,4,5-trimethylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 82513508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).