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

C22H22ClIN2O3 — CID 44565543

IUPAC1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(I)cc3)O2)cc1
InChIInChI=1S/C22H22ClIN2O3/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/t21-,22-/m1/s1
InChIKeyGQOONKAANLYOJL-FGZHOGPDSA-N
MW524.79 g/mol
LogP4.96
Rot. Bonds8

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

1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 44565543) has the molecular formula C22H22ClIN2O3 and a molecular weight of 524.79 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID44565543
Molecular FormulaC22H22ClIN2O3
Molecular Weight524.79 g/mol
Exact Mass524.04
IUPAC Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(I)cc3)O2)cc1
InChIInChI=1S/C22H22ClIN2O3/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/t21-,22-/m1/s1
InChIKeyGQOONKAANLYOJL-FGZHOGPDSA-N
XLogP4.96
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.79
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 44565543) is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(I)cc3)O2)cc1.
What is the InChIKey of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is GQOONKAANLYOJL-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H22ClIN2O3/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/t21-,22-/m1/s1.
What are the key properties of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 524.79 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 44565543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).