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

C14H16N2O2 — CID 82513526

IUPAC3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1cnc(C(C)C)c1
InChIInChI=1S/C14H16N2O2/c1-9(2)12-7-16(8-15-12)13-5-4-11(14(17)18)6-10(13)3/h4-9H,1-3H3,(H,17,18)
InChIKeyVGRJHMXSSQYDME-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.00
Rot. Bonds3

About 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid

3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid (PubChem CID 82513526) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid
PubChem CID82513526
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1cnc(C(C)C)c1
InChIInChI=1S/C14H16N2O2/c1-9(2)12-7-16(8-15-12)13-5-4-11(14(17)18)6-10(13)3/h4-9H,1-3H3,(H,17,18)
InChIKeyVGRJHMXSSQYDME-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid
CID 82513525
3-methyl-4-(tetrazol-1-yl)benzoic acid
CID 16775489
4-[(4-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 82513530
4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
CID 43342216
2-[3-(4-propan-2-ylimidazol-1-yl)phenyl]acetic acid
CID 82513528
4-imidazo[4,5-b]pyridin-3-yl-3-methylbenzoic acid
CID 82513914
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 62120446
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
4-fluoro-3-(4-propan-2-ylimidazol-1-yl)aniline
CID 82512745
3-methyl-4-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114537327
1-(4-chloro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid
CID 134530736

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid (CID 82513526) is 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid is Cc1cc(C(=O)O)ccc1-n1cnc(C(C)C)c1.
What is the InChIKey of 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid?
The InChIKey is VGRJHMXSSQYDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)12-7-16(8-15-12)13-5-4-11(14(17)18)6-10(13)3/h4-9H,1-3H3,(H,17,18).
What are the key properties of 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid?
3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-propan-2-ylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 82513526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).