2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one

C29H28Cl4N2O2 — CID 173458090

About 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one

2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one (PubChem CID 173458090) has the molecular formula C29H28Cl4N2O2 and a molecular weight of 578.37 g/mol. Its IUPAC name is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one.

Molecular Properties

• Compound Name: 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one
• PubChem CID: 173458090
• Molecular Formula: C29H28Cl4N2O2
• Molecular Weight: 578.37 g/mol
• Exact Mass: 576.09
• IUPAC Name: 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one
• SMILES: CCCC(C(=O)c1ccccc1)N1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C29H28Cl4N2O2/c1-2-6-26(27(36)20-7-4-3-5-8-20)34-15-16-35(19-34)29(33)28(21-9-12-23(30)13-10-21)37-18-22-11-14-24(31)17-25(22)32/h3-5,7-17,26,28-29H,2,6,18-19H2,1H3
• InChIKey: CVNQWCQBUNGCIS-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.37
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-1-phenylpentan-1-one?

The IUPAC name of 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one (CID 173458090) is 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one.

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

The canonical SMILES for 2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one is CCCC(C(=O)c1ccccc1)N1C=CN(C(Cl)C(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)C1.

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

The InChIKey is CVNQWCQBUNGCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl4N2O2/c1-2-6-26(27(36)20-7-4-3-5-8-20)34-15-16-35(19-34)29(33)28(21-9-12-23(30)13-10-21)37-18-22-11-14-24(31)17-25(22)32/h3-5,7-17,26,28-29H,2,6,18-19H2,1H3.

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

2-[3-[1-chloro-2-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-2H-imidazol-1-yl]-1-phenylpentan-1-one has a molecular weight of 578.37 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 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]-1-phenylpentan-1-one is sourced from PubChem (CID 173458090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).