2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid

C25H27ClN2O4 — CID 23191510

About 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid

2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid (PubChem CID 23191510) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid
• PubChem CID: 23191510
• Molecular Formula: C25H27ClN2O4
• Molecular Weight: 454.95 g/mol
• Exact Mass: 454.17
• IUPAC Name: 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid
• SMILES: CCCCc1ncc(OC(=O)C(C)(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H27ClN2O4/c1-3-4-14-21-27-16-22(28(21)17-19-12-8-9-13-20(19)26)32-24(31)25(2,23(29)30)15-18-10-6-5-7-11-18/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,29,30)
• InChIKey: QAEKSHLATLRABV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.95
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid?

The IUPAC name of 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid (CID 23191510) is 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid.

What is the SMILES notation for 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid?

The canonical SMILES for 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid is CCCCc1ncc(OC(=O)C(C)(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.

What is the InChIKey of 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid?

The InChIKey is QAEKSHLATLRABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-3-4-14-21-27-16-22(28(21)17-19-12-8-9-13-20(19)26)32-24(31)25(2,23(29)30)15-18-10-6-5-7-11-18/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,29,30).

What are the key properties of 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid?

2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid has a molecular weight of 454.95 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 23191510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).