(E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid

C25H27ClN2O2 — CID 10002389

About (E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid

(E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid (PubChem CID 10002389) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is (E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid
• PubChem CID: 10002389
• Molecular Formula: C25H27ClN2O2
• Molecular Weight: 422.96 g/mol
• Exact Mass: 422.18
• IUPAC Name: (E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid
• SMILES: CCCCc1ncc(/C(C)=C(\Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H27ClN2O2/c1-3-4-14-24-27-16-23(28(24)17-20-12-8-9-13-22(20)26)18(2)21(25(29)30)15-19-10-6-5-7-11-19/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,29,30)/b21-18+
• InChIKey: SNKQAPAXVLAKHS-DYTRJAOYSA-N
• XLogP: 6.03
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.96
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid (CID 10002389) is (E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid.

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

The canonical SMILES for (E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid is CCCCc1ncc(/C(C)=C(\Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.

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

The InChIKey is SNKQAPAXVLAKHS-DYTRJAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-3-4-14-24-27-16-23(28(24)17-20-12-8-9-13-22(20)26)18(2)21(25(29)30)15-19-10-6-5-7-11-19/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,29,30)/b21-18+.

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

(E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid has a molecular weight of 422.96 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid is sourced from PubChem (CID 10002389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).