4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid

C30H23Cl2N3O2 — CID 141121313

About 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid

4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 141121313) has the molecular formula C30H23Cl2N3O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
• PubChem CID: 141121313
• Molecular Formula: C30H23Cl2N3O2
• Molecular Weight: 528.44 g/mol
• Exact Mass: 527.12
• IUPAC Name: 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
• SMILES: Nc1cccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)c1
• InChI: InChI=1S/C30H23Cl2N3O2/c31-24-12-13-26(27(32)16-24)28-18-35(17-20-6-10-22(11-7-20)30(36)37)29(34-28)14-19-4-8-21(9-5-19)23-2-1-3-25(33)15-23/h1-13,15-16,18H,14,17,33H2,(H,36,37)
• InChIKey: OPQLDCWGDHHVAP-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 81.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid (CID 141121313) is 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid is Nc1cccc(-c2ccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)c1.

What is the InChIKey of 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?

The InChIKey is OPQLDCWGDHHVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O2/c31-24-12-13-26(27(32)16-24)28-18-35(17-20-6-10-22(11-7-20)30(36)37)29(34-28)14-19-4-8-21(9-5-19)23-2-1-3-25(33)15-23/h1-13,15-16,18H,14,17,33H2,(H,36,37).

What are the key properties of 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid?

4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 528.44 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 141121313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).