4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid

C14H16N2O3 — CID 28932799

IUPAC4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCCn1ccnc1
InChIInChI=1S/C14H16N2O3/c1-10-7-12(14(17)18)8-11(2)13(10)19-6-5-16-4-3-15-9-16/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)
InChIKeyRTOWUIINSAXGIN-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.28
Rot. Bonds5

About 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid

4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid (PubChem CID 28932799) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid
PubChem CID28932799
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCCn1ccnc1
InChIInChI=1S/C14H16N2O3/c1-10-7-12(14(17)18)8-11(2)13(10)19-6-5-16-4-3-15-9-16/h3-4,7-9H,5-6H2,1-2H3,(H,17,18)
InChIKeyRTOWUIINSAXGIN-UHFFFAOYSA-N
XLogP2.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]imidazole;hydrochloride
CID 24761429
[4-(2-imidazol-1-ylethoxy)-3,5-dimethylphenyl]methanamine
CID 60878467
1-[5-(2,4,6-trimethylphenoxy)pentyl]imidazole
CID 2850907
1-[4-(2,4,6-trimethylphenoxy)butyl]imidazole;hydrochloride
CID 2851015
1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
CID 2843619
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
5-bromo-2-(2-imidazol-1-ylethoxy)-3-methylbenzenesulfonamide
CID 82914576
5-bromo-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 28981316
3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 61492893
methyl 5-(2-imidazol-1-ylethoxy)-3-methylthiophene-2-carboxylate
CID 13376234
5-fluoro-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 113281443
3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565

Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid?
The IUPAC name of 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid (CID 28932799) is 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCCn1ccnc1.
What is the InChIKey of 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid?
The InChIKey is RTOWUIINSAXGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-7-12(14(17)18)8-11(2)13(10)19-6-5-16-4-3-15-9-16/h3-4,7-9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid?
4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 28932799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).