2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid

C12H12N2O3 — CID 12870444

IUPAC2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C12H12N2O3/c15-12(16)8-17-11-3-1-10(2-4-11)7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
InChIKeyKKPCZINSSMWAIR-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.39
Rot. Bonds5

About 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid

2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid (PubChem CID 12870444) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
PubChem CID12870444
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C12H12N2O3/c15-12(16)8-17-11-3-1-10(2-4-11)7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
InChIKeyKKPCZINSSMWAIR-UHFFFAOYSA-N
XLogP1.39
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-(4-nitrophenoxy)acetamide
CID 34906740
2-(4-ethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 37426208
2-[2-chloro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617121
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
1-imidazol-1-yl-3-phenoxypropan-2-one
CID 135386430
4-butoxy-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 35859104
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503
1-[4-[[4-(imidazol-1-ylmethyl)phenoxy]methyl]phenyl]-2,2-dimethylpropan-1-ol
CID 13274589
ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate
CID 122647656
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416

Frequently Asked Questions

What is the IUPAC name of 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid (CID 12870444) is 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid is O=C(O)COc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid?
The InChIKey is KKPCZINSSMWAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-12(16)8-17-11-3-1-10(2-4-11)7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16).
What are the key properties of 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid?
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid has a molecular weight of 232.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid is sourced from PubChem (CID 12870444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).