2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid

C13H13ClN2O3 — CID 117187768

IUPAC2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1COc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3/c1-2-16-7-11(13(17)18)15-12(16)8-19-10-5-3-9(14)4-6-10/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyQXFURTZROBQIAA-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.83
Rot. Bonds5

About 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid

2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid (PubChem CID 117187768) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid
PubChem CID117187768
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)nc1COc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3/c1-2-16-7-11(13(17)18)15-12(16)8-19-10-5-3-9(14)4-6-10/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyQXFURTZROBQIAA-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187383
2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187507
1-[2-(4-chloroanilino)-2-oxoethyl]-2-(methoxymethyl)imidazole-4-carboxylic acid
CID 69297183
6-[(4-chlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903207
1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid
CID 117187592
4-bromo-1-ethyl-2-(phenoxymethyl)imidazole
CID 117187606
5-[(4-chlorophenoxy)methyl]-1-methyltriazole-4-carboxylic acid
CID 82207581
3-[(4-chlorophenoxy)methyl]-8-methylimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117255676
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid
CID 117187566
2-[[4-(4-chlorophenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 11427951
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864388
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid (CID 117187768) is 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid is CCn1cc(C(=O)O)nc1COc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid?
The InChIKey is QXFURTZROBQIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-2-16-7-11(13(17)18)15-12(16)8-19-10-5-3-9(14)4-6-10/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid?
2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-1-ethylimidazole-4-carboxylic acid is sourced from PubChem (CID 117187768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).