4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid

C14H16N2O2 — CID 82513530

IUPAC4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1cn(Cc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C14H16N2O2/c1-10(2)13-8-16(9-15-13)7-11-3-5-12(6-4-11)14(17)18/h3-6,8-10H,7H2,1-2H3,(H,17,18)
InChIKeyZIOLONGBRRQGGW-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.75
Rot. Bonds4

About 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid

4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid (PubChem CID 82513530) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid
PubChem CID82513530
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1cn(Cc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C14H16N2O2/c1-10(2)13-8-16(9-15-13)7-11-3-5-12(6-4-11)14(17)18/h3-6,8-10H,7H2,1-2H3,(H,17,18)
InChIKeyZIOLONGBRRQGGW-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-4-propan-2-ylimidazole
CID 10057571
3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid
CID 82513526
2-[(4-propan-2-ylimidazol-1-yl)methyl]pyridine
CID 142663682
1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid
CID 97032468
4-[(4-ethylpyrazol-1-yl)methyl]benzoic acid
CID 130219911
4-propan-2-yl-1-propylimidazole
CID 58213384
4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
CID 90468355
4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 61240544
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride
CID 90484252
4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid
CID 82512646
4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride
CID 162516178
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid (CID 82513530) is 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid is CC(C)c1cn(Cc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The InChIKey is ZIOLONGBRRQGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(2)13-8-16(9-15-13)7-11-3-5-12(6-4-11)14(17)18/h3-6,8-10H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82513530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).