4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid

C12H12N2O4 — CID 117191697

IUPAC4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid
SMILESCn1cc(COc2cccc(O)c2)nc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-14-6-8(13-11(14)12(16)17)7-18-10-4-2-3-9(15)5-10/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyJWJWKUFPAVEHOV-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.40
Rot. Bonds4

About 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid

4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid (PubChem CID 117191697) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid
PubChem CID117191697
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid
SMILESCn1cc(COc2cccc(O)c2)nc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-14-6-8(13-11(14)12(16)17)7-18-10-4-2-3-9(15)5-10/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyJWJWKUFPAVEHOV-UHFFFAOYSA-N
XLogP1.40
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]imidazole-2-carboxylic acid
CID 117191700
2-[(3-hydroxyphenoxy)methyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 117256445
5-[(3-hydroxyphenoxy)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193242
3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575
3-[(6-amino-2-pyridinyl)methoxy]phenol
CID 105469629
1-methyl-4-(phenoxymethyl)imidazol-2-amine
CID 117191438
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
CID 117217970
2-[(3-hydroxyphenoxy)methyl]-1H-indole-6-carboxylic acid
CID 117180415
3-[(3-hydroxyphenoxy)methyl]-5-methylimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117255250
2-[(3-fluorophenoxy)methyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117255822
5-[(3-hydroxyphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 117216896

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid?
The IUPAC name of 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid (CID 117191697) is 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid?
The canonical SMILES for 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid is Cn1cc(COc2cccc(O)c2)nc1C(=O)O.
What is the InChIKey of 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid?
The InChIKey is JWJWKUFPAVEHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-14-6-8(13-11(14)12(16)17)7-18-10-4-2-3-9(15)5-10/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid?
4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid is sourced from PubChem (CID 117191697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).