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

C24H26ClN3O2 — CID 54475887

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

2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 54475887) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
• PubChem CID: 54475887
• Molecular Formula: C24H26ClN3O2
• Molecular Weight: 423.94 g/mol
• Exact Mass: 423.17
• IUPAC Name: 2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
• SMILES: CCCCc1ncc(C=C(Cc2ccc(N)cc2)C(=O)O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN3O2/c1-2-3-8-23-27-15-21(28(23)16-18-6-4-5-7-22(18)25)14-19(24(29)30)13-17-9-11-20(26)12-10-17/h4-7,9-12,14-15H,2-3,8,13,16,26H2,1H3,(H,29,30)
• InChIKey: XLNVCEDEMNNHQB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 81.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.94
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (CID 54475887) is 2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.

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

The canonical SMILES for 2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid is CCCCc1ncc(C=C(Cc2ccc(N)cc2)C(=O)O)n1Cc1ccccc1Cl.

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

The InChIKey is XLNVCEDEMNNHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-2-3-8-23-27-15-21(28(23)16-18-6-4-5-7-22(18)25)14-19(24(29)30)13-17-9-11-20(26)12-10-17/h4-7,9-12,14-15H,2-3,8,13,16,26H2,1H3,(H,29,30).

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

2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 423.94 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 54475887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).