4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid

C35H41N3O2 — CID 18437887

About 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid

4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid (PubChem CID 18437887) has the molecular formula C35H41N3O2 and a molecular weight of 535.73 g/mol. Its IUPAC name is 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid
• PubChem CID: 18437887
• Molecular Formula: C35H41N3O2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.32
• IUPAC Name: 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid
• SMILES: CCCCn1c(-c2ccccc2C)nc(-c2ccc(C)cc2)c1CN(CC=C(C)C)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H41N3O2/c1-6-7-21-38-32(24-37(22-20-25(2)3)23-28-14-18-30(19-15-28)35(39)40)33(29-16-12-26(4)13-17-29)36-34(38)31-11-9-8-10-27(31)5/h8-20H,6-7,21-24H2,1-5H3,(H,39,40)
• InChIKey: MLZPYQZQVCNAJQ-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid?

The IUPAC name of 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid (CID 18437887) is 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid is CCCCn1c(-c2ccccc2C)nc(-c2ccc(C)cc2)c1CN(CC=C(C)C)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid?

The InChIKey is MLZPYQZQVCNAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O2/c1-6-7-21-38-32(24-37(22-20-25(2)3)23-28-14-18-30(19-15-28)35(39)40)33(29-16-12-26(4)13-17-29)36-34(38)31-11-9-8-10-27(31)5/h8-20H,6-7,21-24H2,1-5H3,(H,39,40).

What are the key properties of 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid?

4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid has a molecular weight of 535.73 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-butyl-2-(2-methylphenyl)-5-(4-methylphenyl)imidazol-4-yl]methyl-(3-methylbut-2-enyl)amino]methyl]benzoic acid is sourced from PubChem (CID 18437887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).