1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride

C23H22Cl4N4O3 — CID 70575721

IUPAC1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
SMILESCl.Cl.Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-n4ccnc4)cc3)O2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4O3.2ClH/c24-17-1-6-21(22(25)11-17)23(14-28-9-7-26-15-28)31-13-20(32-23)12-30-19-4-2-18(3-5-19)29-10-8-27-16-29;;/h1-11,15-16,20H,12-14H2;2*1H/t20-,23-;;/m1../s1
InChIKeyAEWKJVQFMPJTKM-LRHYEEQISA-N
MW544.27 g/mol
LogP5.57
Rot. Bonds7

About 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride

1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride (PubChem CID 70575721) has the molecular formula C23H22Cl4N4O3 and a molecular weight of 544.27 g/mol. Its IUPAC name is 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride.

Molecular Properties

Compound Name1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
PubChem CID70575721
Molecular FormulaC23H22Cl4N4O3
Molecular Weight544.27 g/mol
Exact Mass542.04
IUPAC Name1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
SMILESCl.Cl.Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-n4ccnc4)cc3)O2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4O3.2ClH/c24-17-1-6-21(22(25)11-17)23(14-28-9-7-26-15-28)31-13-20(32-23)12-30-19-4-2-18(3-5-19)29-10-8-27-16-29;;/h1-11,15-16,20H,12-14H2;2*1H/t20-,23-;;/m1../s1
InChIKeyAEWKJVQFMPJTKM-LRHYEEQISA-N
XLogP5.57
TPSA63.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.27
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[2-(4-chloro-2-methylphenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole
CID 23460920
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrazole
CID 54282452
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine
CID 54086158
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54075207
1-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 70539730
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1H-1,2,4-triazole-5-thione
CID 54311167
1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 12833827
4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide
CID 12854726
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 54516402
1-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-methylsulfonylpiperazine
CID 12854766
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine
CID 70525383

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride?
The IUPAC name of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride (CID 70575721) is 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride.
What is the SMILES notation for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride?
The canonical SMILES for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride is Cl.Cl.Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-n4ccnc4)cc3)O2)c(Cl)c1.
What is the InChIKey of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride?
The InChIKey is AEWKJVQFMPJTKM-LRHYEEQISA-N. The full InChI is InChI=1S/C23H20Cl2N4O3.2ClH/c24-17-1-6-21(22(25)11-17)23(14-28-9-7-26-15-28)31-13-20(32-23)12-30-19-4-2-18(3-5-19)29-10-8-27-16-29;;/h1-11,15-16,20H,12-14H2;2*1H/t20-,23-;;/m1../s1.
What are the key properties of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride?
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride has a molecular weight of 544.27 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride is sourced from PubChem (CID 70575721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).