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

C18H21N3O4 — CID 71539047

IUPAC2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C18H21N3O4/c1-3-4-5-6-9-25-15-8-7-13(10-14(15)11-19)17-20-12(2)16(18(22)23)21(17)24/h7-8,10,24H,3-6,9H2,1-2H3,(H,22,23)
InChIKeyAKOYFNWBMAZNJA-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.62
Rot. Bonds8

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

2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 71539047) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID71539047
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIInChI=1S/C18H21N3O4/c1-3-4-5-6-9-25-15-8-7-13(10-14(15)11-19)17-20-12(2)16(18(22)23)21(17)24/h7-8,10,24H,3-6,9H2,1-2H3,(H,22,23)
InChIKeyAKOYFNWBMAZNJA-UHFFFAOYSA-N
XLogP3.62
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.62
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-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 71539047) is 2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is CCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is AKOYFNWBMAZNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-4-5-6-9-25-15-8-7-13(10-14(15)11-19)17-20-12(2)16(18(22)23)21(17)24/h7-8,10,24H,3-6,9H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-hexoxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 71539047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).