3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid

C14H16N2O3 — CID 82301541

IUPAC3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
SMILESCCOc1ccc(Cn2cnc(C)c2C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-3-19-12-6-4-11(5-7-12)8-16-9-15-10(2)13(16)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyGVGOIRPESDPRIC-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.34
Rot. Bonds5

About 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid

3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid (PubChem CID 82301541) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
PubChem CID82301541
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
SMILESCCOc1ccc(Cn2cnc(C)c2C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-3-19-12-6-4-11(5-7-12)8-16-9-15-10(2)13(16)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyGVGOIRPESDPRIC-UHFFFAOYSA-N
XLogP2.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-ethyl-2-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82306920
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 121120629
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 94575589
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
3-(3-bromopropyl)-5-methylimidazole-4-carboxylic acid
CID 141135914
1-[(4-methoxyphenyl)methyl]imidazole-4,5-dicarboxamide
CID 122517680
1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 82294764
5-bromo-3-[2-(4-ethoxyphenyl)-2-oxoethyl]-6-methylpyrimidin-4-one
CID 66308125

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid (CID 82301541) is 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid is CCOc1ccc(Cn2cnc(C)c2C(=O)O)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid?
The InChIKey is GVGOIRPESDPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-12-6-4-11(5-7-12)8-16-9-15-10(2)13(16)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid?
3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 82301541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).