4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride

C23H23Cl2N3O3 — CID 66678455

IUPAC4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C23H22ClN3O3.ClH/c24-20-5-1-18(2-6-20)9-10-23(16-27-12-11-26-17-27)29-15-22(30-23)14-28-21-7-3-19(13-25)4-8-21;/h1-8,11-12,17,22H,9-10,14-16H2;1H
InChIKeyUDWBQIHNKUPTLA-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.65
Rot. Bonds8

About 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride

4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride (PubChem CID 66678455) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride
PubChem CID66678455
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C23H22ClN3O3.ClH/c24-20-5-1-18(2-6-20)9-10-23(16-27-12-11-26-17-27)29-15-22(30-23)14-28-21-7-3-19(13-25)4-8-21;/h1-8,11-12,17,22H,9-10,14-16H2;1H
InChIKeyUDWBQIHNKUPTLA-UHFFFAOYSA-N
XLogP4.65
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenol;hydrochloride
CID 25143214
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-iodophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 66679073
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 67157895
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-N-methylaniline
CID 19813133
1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508053
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507834
1-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
CID 19813191
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508238
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
N-[3-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide;hydrochloride
CID 18648510

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride (CID 66678455) is 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride is Cl.N#Cc1ccc(OCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride?
The InChIKey is UDWBQIHNKUPTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3.ClH/c24-20-5-1-18(2-6-20)9-10-23(16-27-12-11-26-17-27)29-15-22(30-23)14-28-21-7-3-19(13-25)4-8-21;/h1-8,11-12,17,22H,9-10,14-16H2;1H.
What are the key properties of 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride?
4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride has a molecular weight of 460.36 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 66678455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).