2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C28H27Cl4N3O3 — CID 173455955

About 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 173455955) has the molecular formula C28H27Cl4N3O3 and a molecular weight of 595.35 g/mol. Its IUPAC name is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 173455955
• Molecular Formula: C28H27Cl4N3O3
• Molecular Weight: 595.35 g/mol
• Exact Mass: 593.08
• IUPAC Name: 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CN2C=CN(C(Cl)C(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C28H27Cl4N3O3/c1-37-24-10-2-19(3-11-24)15-33-26(36)16-34-12-13-35(18-34)28(32)27(20-4-7-22(29)8-5-20)38-17-21-6-9-23(30)14-25(21)31/h2-14,27-28H,15-18H2,1H3,(H,33,36)
• InChIKey: MLBMFZQPBGLVRT-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.35
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 173455955) is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2C=CN(C(Cl)C(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is MLBMFZQPBGLVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl4N3O3/c1-37-24-10-2-19(3-11-24)15-33-26(36)16-34-12-13-35(18-34)28(32)27(20-4-7-22(29)8-5-20)38-17-21-6-9-23(30)14-25(21)31/h2-14,27-28H,15-18H2,1H3,(H,33,36).

What are the key properties of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 595.35 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 173455955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).