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

C22H23Cl2FN2O3 — CID 44565519

IUPAC1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.Fc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C22H22ClFN2O3.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-;/m1./s1
InChIKeyJDSKMEWTEIZNPI-HLUKFBSCSA-N
MW453.34 g/mol
LogP4.92
Rot. Bonds8

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

1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 44565519) has the molecular formula C22H23Cl2FN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
PubChem CID44565519
Molecular FormulaC22H23Cl2FN2O3
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.Fc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C22H22ClFN2O3.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-;/m1./s1
InChIKeyJDSKMEWTEIZNPI-HLUKFBSCSA-N
XLogP4.92
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (CID 44565519) is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is Cl.Fc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.
What is the InChIKey of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The InChIKey is JDSKMEWTEIZNPI-HLUKFBSCSA-N. The full InChI is InChI=1S/C22H22ClFN2O3.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-;/m1./s1.
What are the key properties of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 453.34 g/mol, XLogP of 4.92, 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-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 44565519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).