4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid

C13H14N2O3 — CID 82513648

IUPAC4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid
SMILESCc1cncn1CCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H14N2O3/c1-10-8-14-9-15(10)6-7-18-12-4-2-11(3-5-12)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyQMZJSBJARMKQIL-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.97
Rot. Bonds5

About 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid

4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid (PubChem CID 82513648) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid
PubChem CID82513648
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid
SMILESCc1cncn1CCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H14N2O3/c1-10-8-14-9-15(10)6-7-18-12-4-2-11(3-5-12)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyQMZJSBJARMKQIL-UHFFFAOYSA-N
XLogP1.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methylimidazol-1-yl)ethyl acetate
CID 154705387
4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid
CID 62929781
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
CID 103255829
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide
CID 66310652
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
4-[2-(4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 22685674
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid (CID 82513648) is 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid is Cc1cncn1CCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid?
The InChIKey is QMZJSBJARMKQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10-8-14-9-15(10)6-7-18-12-4-2-11(3-5-12)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid?
4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 82513648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).