5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid

C13H12N2O4 — CID 174389731

IUPAC5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2cnc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C13H12N2O4/c1-2-19-13(18)9-5-3-8(4-6-9)10-7-14-11(15-10)12(16)17/h3-7H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyFLIRMKWFTPEPHJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.95
Rot. Bonds4

About 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid

5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid (PubChem CID 174389731) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid
PubChem CID174389731
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2cnc(C(=O)O)[nH]2)cc1
InChIInChI=1S/C13H12N2O4/c1-2-19-13(18)9-5-3-8(4-6-9)10-7-14-11(15-10)12(16)17/h3-7H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyFLIRMKWFTPEPHJ-UHFFFAOYSA-N
XLogP1.95
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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5-(6-methylnaphthalen-2-yl)-1H-imidazole-2-carboxylic acid
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5-(4-fluoro-3-methylphenyl)-1H-imidazole-2-carboxylic acid
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ethyl 5-(3-methoxyphenyl)-1H-imidazole-2-carboxylate
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1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
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ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
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ethane;ethyl 4-methylbenzoate
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ethyl 4-methylbenzoate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid (CID 174389731) is 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid is CCOC(=O)c1ccc(-c2cnc(C(=O)O)[nH]2)cc1.
What is the InChIKey of 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid?
The InChIKey is FLIRMKWFTPEPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-19-13(18)9-5-3-8(4-6-9)10-7-14-11(15-10)12(16)17/h3-7H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid?
5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 174389731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).