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

C23H24ClN3O2 — CID 86746549

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid (PubChem CID 86746549) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid
• PubChem CID: 86746549
• Molecular Formula: C23H24ClN3O2
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.16
• IUPAC Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid
• SMILES: CCCCc1ncc(/C(C)=C(/C(=O)O)c2ccncc2)n1Cc1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O2/c1-3-4-9-21-26-14-20(27(21)15-18-7-5-6-8-19(18)24)16(2)22(23(28)29)17-10-12-25-13-11-17/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,28,29)/b22-16+
• InChIKey: LAPDPFPGXMQXCB-CJLVFECKSA-N
• XLogP: 5.34
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid (CID 86746549) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid.

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

The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid is CCCCc1ncc(/C(C)=C(/C(=O)O)c2ccncc2)n1Cc1ccccc1Cl.

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

The InChIKey is LAPDPFPGXMQXCB-CJLVFECKSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-3-4-9-21-26-14-20(27(21)15-18-7-5-6-8-19(18)24)16(2)22(23(28)29)17-10-12-25-13-11-17/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,28,29)/b22-16+.

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid has a molecular weight of 409.92 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid is sourced from PubChem (CID 86746549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).