4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid

C14H16N2O2 — CID 166258177

IUPAC4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid
SMILESCC(C)c1ncc(-c2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C14H16N2O2/c1-9(2)13-15-8-12(16(13)3)10-4-6-11(7-5-10)14(17)18/h4-9H,1-3H3,(H,17,18)
InChIKeyRFXGNEKALFXWGA-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.91
Rot. Bonds3

About 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid

4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid (PubChem CID 166258177) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid
PubChem CID166258177
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid
SMILESCC(C)c1ncc(-c2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C14H16N2O2/c1-9(2)13-15-8-12(16(13)3)10-4-6-11(7-5-10)14(17)18/h4-9H,1-3H3,(H,17,18)
InChIKeyRFXGNEKALFXWGA-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-phenyl-2-propan-2-ylimidazole
CID 83381613
4-(3-methyltriazol-4-yl)benzoic acid
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4-[1-(carboxymethyl)-5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]imidazol-2-yl]benzoic acid
CID 71231184
ethane-1,1-diol;terephthalic acid
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4-(6-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 67256782
4-(1-methylimidazol-2-yl)benzoic acid
CID 23009409
4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid
CID 123984905
4-propan-2-ylbenzoic acid;hydrochloride
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1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid?
The IUPAC name of 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid (CID 166258177) is 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid is CC(C)c1ncc(-c2ccc(C(=O)O)cc2)n1C.
What is the InChIKey of 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid?
The InChIKey is RFXGNEKALFXWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)13-15-8-12(16(13)3)10-4-6-11(7-5-10)14(17)18/h4-9H,1-3H3,(H,17,18).
What are the key properties of 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid?
4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-propan-2-ylimidazol-4-yl)benzoic acid is sourced from PubChem (CID 166258177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).