4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid

C19H24N2O4 — CID 19744244

IUPAC4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(-c2nc(C=O)[nH]c2C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H24N2O4/c1-18(2,3)11-7-10(8-12(16(11)23)19(4,5)6)14-15(17(24)25)21-13(9-22)20-14/h7-9,23H,1-6H3,(H,20,21)(H,24,25)
InChIKeyJPOPMDYDWGWYHI-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.89
Rot. Bonds3

About 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid

4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid (PubChem CID 19744244) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid
PubChem CID19744244
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(-c2nc(C=O)[nH]c2C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H24N2O4/c1-18(2,3)11-7-10(8-12(16(11)23)19(4,5)6)14-15(17(24)25)21-13(9-22)20-14/h7-9,23H,1-6H3,(H,20,21)(H,24,25)
InChIKeyJPOPMDYDWGWYHI-UHFFFAOYSA-N
XLogP3.89
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid (CID 19744244) is 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid is CC(C)(C)c1cc(-c2nc(C=O)[nH]c2C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid?
The InChIKey is JPOPMDYDWGWYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-18(2,3)11-7-10(8-12(16(11)23)19(4,5)6)14-15(17(24)25)21-13(9-22)20-14/h7-9,23H,1-6H3,(H,20,21)(H,24,25).
What are the key properties of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid?
4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 19744244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).