4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid

C33H28N2O4 — CID 139052478

IUPAC4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(C=O)c(O)c(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C33H28N2O4/c1-33(2,3)25-18-24(20-36)30(37)27(19-25)31-34-28(21-10-6-4-7-11-21)29(22-12-8-5-9-13-22)35(31)26-16-14-23(15-17-26)32(38)39/h4-20,37H,1-3H3,(H,38,39)
InChIKeyASBWVJMNCXSRSE-UHFFFAOYSA-N
MW516.60 g/mol
LogP7.39
Rot. Bonds6

About 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid

4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid (PubChem CID 139052478) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid
PubChem CID139052478
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(C=O)c(O)c(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C33H28N2O4/c1-33(2,3)25-18-24(20-36)30(37)27(19-25)31-34-28(21-10-6-4-7-11-21)29(22-12-8-5-9-13-22)35(31)26-16-14-23(15-17-26)32(38)39/h4-20,37H,1-3H3,(H,38,39)
InChIKeyASBWVJMNCXSRSE-UHFFFAOYSA-N
XLogP7.39
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid (CID 139052478) is 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid is CC(C)(C)c1cc(C=O)c(O)c(-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid?
The InChIKey is ASBWVJMNCXSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-33(2,3)25-18-24(20-36)30(37)27(19-25)31-34-28(21-10-6-4-7-11-21)29(22-12-8-5-9-13-22)35(31)26-16-14-23(15-17-26)32(38)39/h4-20,37H,1-3H3,(H,38,39).
What are the key properties of 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid?
4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid has a molecular weight of 516.60 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-tert-butyl-3-formyl-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]benzoic acid is sourced from PubChem (CID 139052478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).