1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride

C22H23Cl2IN2O3 — CID 66679073

About 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride

1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 66679073) has the molecular formula C22H23Cl2IN2O3 and a molecular weight of 561.25 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

• Compound Name: 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
• PubChem CID: 66679073
• Molecular Formula: C22H23Cl2IN2O3
• Molecular Weight: 561.25 g/mol
• Exact Mass: 560.01
• IUPAC Name: 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
• SMILES: Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(I)cc3)O2)cc1
• InChI: InChI=1S/C22H22ClIN2O3.ClH/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)28-14-21(29-22)13-27-20-7-5-19(24)6-8-20;/h1-8,11-12,16,21H,9-10,13-15H2;1H/t21-,22+;/m0./s1
• InChIKey: XMDVLOGZGQYVPK-UMIAIAFLSA-N
• XLogP: 5.39
• TPSA: 45.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.25
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?

The IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (CID 66679073) is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

What is the SMILES notation for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?

The canonical SMILES for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(I)cc3)O2)cc1.

What is the InChIKey of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?

The InChIKey is XMDVLOGZGQYVPK-UMIAIAFLSA-N. The full InChI is InChI=1S/C22H22ClIN2O3.ClH/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)28-14-21(29-22)13-27-20-7-5-19(24)6-8-20;/h1-8,11-12,16,21H,9-10,13-15H2;1H/t21-,22+;/m0./s1.

What are the key properties of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?

1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 561.25 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 66679073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).