2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide

C37H44ClN3O5 — CID 91392588

About 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide

2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide (PubChem CID 91392588) has the molecular formula C37H44ClN3O5 and a molecular weight of 646.23 g/mol. Its IUPAC name is 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
• PubChem CID: 91392588
• Molecular Formula: C37H44ClN3O5
• Molecular Weight: 646.23 g/mol
• Exact Mass: 645.30
• IUPAC Name: 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
• SMILES: CCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)c1ccccc1)n1c(O)cn(Cc2ccccc2)c1=O
• InChI: InChI=1S/C37H44ClN3O5/c1-2-3-4-5-6-7-8-9-10-17-24-46-32-23-22-30(38)25-31(32)39-36(44)34(35(43)29-20-15-12-16-21-29)41-33(42)27-40(37(41)45)26-28-18-13-11-14-19-28/h11-16,18-23,25,27,34,42H,2-10,17,24,26H2,1H3,(H,39,44)
• InChIKey: BZZWDMPHSWHRGE-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 102.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.23
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide?

The IUPAC name of 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide (CID 91392588) is 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide.

What is the SMILES notation for 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide?

The canonical SMILES for 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide is CCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(C(=O)c1ccccc1)n1c(O)cn(Cc2ccccc2)c1=O.

What is the InChIKey of 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide?

The InChIKey is BZZWDMPHSWHRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN3O5/c1-2-3-4-5-6-7-8-9-10-17-24-46-32-23-22-30(38)25-31(32)39-36(44)34(35(43)29-20-15-12-16-21-29)41-33(42)27-40(37(41)45)26-28-18-13-11-14-19-28/h11-16,18-23,25,27,34,42H,2-10,17,24,26H2,1H3,(H,39,44).

What are the key properties of 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide?

2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide has a molecular weight of 646.23 g/mol, XLogP of 8.42, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide is sourced from PubChem (CID 91392588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).