2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

C16H17N3O4 — CID 71539043

IUPAC2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C16H17N3O4/c1-3-4-7-23-13-6-5-11(8-12(13)9-17)15-18-10(2)14(16(20)21)19(15)22/h5-6,8,22H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyWVFMTLDGGMJLRJ-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.84
Rot. Bonds6

About 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 71539043) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID71539043
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C16H17N3O4/c1-3-4-7-23-13-6-5-11(8-12(13)9-17)15-18-10(2)14(16(20)21)19(15)22/h5-6,8,22H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyWVFMTLDGGMJLRJ-UHFFFAOYSA-N
XLogP2.84
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 71539043) is 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is CCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N.
What is the InChIKey of 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is WVFMTLDGGMJLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-3-4-7-23-13-6-5-11(8-12(13)9-17)15-18-10(2)14(16(20)21)19(15)22/h5-6,8,22H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-cyanophenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 71539043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).