5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

C13H14N2O4 — CID 116520275

IUPAC5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCCOc1ccc(C(O)c2[nH]cnc2C(=O)O)cc1
InChIInChI=1S/C13H14N2O4/c1-2-19-9-5-3-8(4-6-9)12(16)10-11(13(17)18)15-7-14-10/h3-7,12,16H,2H2,1H3,(H,14,15)(H,17,18)
InChIKeyYLELZFCQUNLZLI-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.59
Rot. Bonds5

About 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 116520275) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
PubChem CID116520275
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCCOc1ccc(C(O)c2[nH]cnc2C(=O)O)cc1
InChIInChI=1S/C13H14N2O4/c1-2-19-9-5-3-8(4-6-9)12(16)10-11(13(17)18)15-7-14-10/h3-7,12,16H,2H2,1H3,(H,14,15)(H,17,18)
InChIKeyYLELZFCQUNLZLI-UHFFFAOYSA-N
XLogP1.59
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520354
5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520355
(4-ethoxyphenyl)-(2-iodophenyl)methanol
CID 61100042
(3,4-dichlorophenyl)-(4-ethoxyphenyl)methanol
CID 55133392
4-N,5-N-bis(4-ethoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 22331411
3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
2-(4-ethoxyphenyl)-2-methoxyacetic acid
CID 83224411
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
(2S)-2-amino-2-(4-ethoxyphenyl)acetic acid;hydrochloride
CID 162344172
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
2-(4-ethoxyphenyl)-2-(2-hydroxypropylamino)acetic acid
CID 82344792
(4-ethoxyphenyl)-(3-methylimidazol-4-yl)methanol
CID 66118611

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (CID 116520275) is 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is CCOc1ccc(C(O)c2[nH]cnc2C(=O)O)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is YLELZFCQUNLZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-19-9-5-3-8(4-6-9)12(16)10-11(13(17)18)15-7-14-10/h3-7,12,16H,2H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 116520275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).