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

C23H24ClN3O2 — CID 10070112

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid (PubChem CID 10070112) 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-3-ylmethyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid
• PubChem CID: 10070112
• 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-3-ylmethyl)prop-2-enoic acid
• SMILES: CCCCc1ncc(/C=C(\Cc2cccnc2)C(=O)O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O2/c1-2-3-10-22-26-15-20(27(22)16-18-8-4-5-9-21(18)24)13-19(23(28)29)12-17-7-6-11-25-14-17/h4-9,11,13-15H,2-3,10,12,16H2,1H3,(H,28,29)/b19-13+
• InChIKey: JDBIJSAJVDISJU-CPNJWEJPSA-N
• XLogP: 5.03
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	5.03
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-3-ylmethyl)prop-2-enoic acid?

The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid (CID 10070112) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccnc2)C(=O)O)n1Cc1ccccc1Cl.

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

The InChIKey is JDBIJSAJVDISJU-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-3-10-22-26-15-20(27(22)16-18-8-4-5-9-21(18)24)13-19(23(28)29)12-17-7-6-11-25-14-17/h4-9,11,13-15H,2-3,10,12,16H2,1H3,(H,28,29)/b19-13+.

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(pyridin-3-ylmethyl)prop-2-enoic acid has a molecular weight of 409.92 g/mol, XLogP of 5.03, 9 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-3-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 10070112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).