1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid

C17H17N3O3 — CID 162656866

IUPAC1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid
SMILESN#Cc1cc(-n2cnc(C(=O)O)c2)ccc1OC1CCCCC1
InChIInChI=1S/C17H17N3O3/c18-9-12-8-13(20-10-15(17(21)22)19-11-20)6-7-16(12)23-14-4-2-1-3-5-14/h6-8,10-11,14H,1-5H2,(H,21,22)
InChIKeyYWJPGFYNOQBJQO-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.15
Rot. Bonds4

About 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid

1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid (PubChem CID 162656866) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid
PubChem CID162656866
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid
SMILESN#Cc1cc(-n2cnc(C(=O)O)c2)ccc1OC1CCCCC1
InChIInChI=1S/C17H17N3O3/c18-9-12-8-13(20-10-15(17(21)22)19-11-20)6-7-16(12)23-14-4-2-1-3-5-14/h6-8,10-11,14H,1-5H2,(H,21,22)
InChIKeyYWJPGFYNOQBJQO-UHFFFAOYSA-N
XLogP3.15
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid (CID 162656866) is 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid is N#Cc1cc(-n2cnc(C(=O)O)c2)ccc1OC1CCCCC1.
What is the InChIKey of 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid?
The InChIKey is YWJPGFYNOQBJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c18-9-12-8-13(20-10-15(17(21)22)19-11-20)6-7-16(12)23-14-4-2-1-3-5-14/h6-8,10-11,14H,1-5H2,(H,21,22).
What are the key properties of 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid?
1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-cyclohexyloxyphenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 162656866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).