4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid

C34H40N2O3 — CID 171563080

About 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid

4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid (PubChem CID 171563080) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid
• PubChem CID: 171563080
• Molecular Formula: C34H40N2O3
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.30
• IUPAC Name: 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid
• SMILES: CCN1C(=O)C(CCCc2ccc(C(C)(C)C)cc2)N=C1CCCc1cccc(-c2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C34H40N2O3/c1-5-36-31(35-30(32(36)37)13-7-9-24-15-21-29(22-16-24)34(2,3)4)14-8-11-25-10-6-12-28(23-25)26-17-19-27(20-18-26)33(38)39/h6,10,12,15-23,30H,5,7-9,11,13-14H2,1-4H3,(H,38,39)
• InChIKey: CZILTJAFHYQRAD-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid?

The IUPAC name of 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid (CID 171563080) is 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid.

What is the SMILES notation for 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid?

The canonical SMILES for 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid is CCN1C(=O)C(CCCc2ccc(C(C)(C)C)cc2)N=C1CCCc1cccc(-c2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid?

The InChIKey is CZILTJAFHYQRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-5-36-31(35-30(32(36)37)13-7-9-24-15-21-29(22-16-24)34(2,3)4)14-8-11-25-10-6-12-28(23-25)26-17-19-27(20-18-26)33(38)39/h6,10,12,15-23,30H,5,7-9,11,13-14H2,1-4H3,(H,38,39).

What are the key properties of 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid?

4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid has a molecular weight of 524.71 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid is sourced from PubChem (CID 171563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).