2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

C19H23N3O4 — CID 71539048

IUPAC2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C19H23N3O4/c1-3-4-5-6-7-10-26-16-9-8-14(11-15(16)12-20)18-21-13(2)17(19(23)24)22(18)25/h8-9,11,25H,3-7,10H2,1-2H3,(H,23,24)
InChIKeyHQDYIVCPYKGHLU-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.01
Rot. Bonds9

About 2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 71539048) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID71539048
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C19H23N3O4/c1-3-4-5-6-7-10-26-16-9-8-14(11-15(16)12-20)18-21-13(2)17(19(23)24)22(18)25/h8-9,11,25H,3-7,10H2,1-2H3,(H,23,24)
InChIKeyHQDYIVCPYKGHLU-UHFFFAOYSA-N
XLogP4.01
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.01
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-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 71539048) is 2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is CCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is HQDYIVCPYKGHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-3-4-5-6-7-10-26-16-9-8-14(11-15(16)12-20)18-21-13(2)17(19(23)24)22(18)25/h8-9,11,25H,3-7,10H2,1-2H3,(H,23,24).
What are the key properties of 2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-heptoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 71539048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).