2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid

C20H17N3O3 — CID 122193246

IUPAC2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1ccc(Cc2ccc(-c3nc(C)c(C(=O)O)n3O)cc2C#N)cc1
InChIInChI=1S/C20H17N3O3/c1-12-3-5-14(6-4-12)9-15-7-8-16(10-17(15)11-21)19-22-13(2)18(20(24)25)23(19)26/h3-8,10,26H,9H2,1-2H3,(H,24,25)
InChIKeyLJIPOLLGPTVLSH-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.56
Rot. Bonds4

About 2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid

2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 122193246) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID122193246
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1ccc(Cc2ccc(-c3nc(C)c(C(=O)O)n3O)cc2C#N)cc1
InChIInChI=1S/C20H17N3O3/c1-12-3-5-14(6-4-12)9-15-7-8-16(10-17(15)11-21)19-22-13(2)18(20(24)25)23(19)26/h3-8,10,26H,9H2,1-2H3,(H,24,25)
InChIKeyLJIPOLLGPTVLSH-UHFFFAOYSA-N
XLogP3.56
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 122193246) is 2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid is Cc1ccc(Cc2ccc(-c3nc(C)c(C(=O)O)n3O)cc2C#N)cc1.
What is the InChIKey of 2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is LJIPOLLGPTVLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-12-3-5-14(6-4-12)9-15-7-8-16(10-17(15)11-21)19-22-13(2)18(20(24)25)23(19)26/h3-8,10,26H,9H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(4-methylphenyl)methyl]phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 122193246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).