2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid

C25H28Cl2N2O3S — CID 54473902

About 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid

2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid (PubChem CID 54473902) has the molecular formula C25H28Cl2N2O3S and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid
• PubChem CID: 54473902
• Molecular Formula: C25H28Cl2N2O3S
• Molecular Weight: 507.48 g/mol
• Exact Mass: 506.12
• IUPAC Name: 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1c(CCOCc2ccccc2)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C25H28Cl2N2O3S/c1-4-21(25(30)31)29-22(10-11-32-15-17-8-6-5-7-9-17)28-23(16(2)3)24(29)33-20-13-18(26)12-19(27)14-20/h5-9,12-14,16,21H,4,10-11,15H2,1-3H3,(H,30,31)
• InChIKey: XKFHITQDSHIILL-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid?

The IUPAC name of 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid (CID 54473902) is 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid.

What is the SMILES notation for 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid?

The canonical SMILES for 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid is CCC(C(=O)O)n1c(CCOCc2ccccc2)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid?

The InChIKey is XKFHITQDSHIILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O3S/c1-4-21(25(30)31)29-22(10-11-32-15-17-8-6-5-7-9-17)28-23(16(2)3)24(29)33-20-13-18(26)12-19(27)14-20/h5-9,12-14,16,21H,4,10-11,15H2,1-3H3,(H,30,31).

What are the key properties of 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid?

2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid has a molecular weight of 507.48 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid is sourced from PubChem (CID 54473902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).