propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate

C26H34N2O4S — CID 91439202

About propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate (PubChem CID 91439202) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 91439202
• Molecular Formula: C26H34N2O4S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.22
• IUPAC Name: propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate
• SMILES: CCCCCCc1ccc(-n2c(CCCc3ccc(C(=O)OC(C)C)s3)c(O)[nH]c2=O)cc1
• InChI: InChI=1S/C26H34N2O4S/c1-4-5-6-7-9-19-12-14-20(15-13-19)28-22(24(29)27-26(28)31)11-8-10-21-16-17-23(33-21)25(30)32-18(2)3/h12-18,29H,4-11H2,1-3H3,(H,27,31)
• InChIKey: XQDLKGXNJKUNHE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate (CID 91439202) is propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate is CCCCCCc1ccc(-n2c(CCCc3ccc(C(=O)OC(C)C)s3)c(O)[nH]c2=O)cc1.

What is the InChIKey of propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate?

The InChIKey is XQDLKGXNJKUNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-4-5-6-7-9-19-12-14-20(15-13-19)28-22(24(29)27-26(28)31)11-8-10-21-16-17-23(33-21)25(30)32-18(2)3/h12-18,29H,4-11H2,1-3H3,(H,27,31).

What are the key properties of propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate?

propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate has a molecular weight of 470.64 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 91439202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).