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

C23H26Cl2N2O4 — CID 45263365

IUPAC1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCOc1ccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl
InChIInChI=1S/C23H25ClN2O4.ClH/c1-27-20-6-8-21(9-7-20)28-14-22-15-29-23(30-22,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18;/h2-9,12-13,17,22H,10-11,14-16H2,1H3;1H/t22-,23+;/m1./s1
InChIKeyQMTJXKQKWCFUER-RFPXDPOKSA-N
MW465.38 g/mol
LogP4.79
Rot. Bonds9

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

1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 45263365) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
PubChem CID45263365
Molecular FormulaC23H26Cl2N2O4
Molecular Weight465.38 g/mol
Exact Mass464.13
IUPAC Name1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCOc1ccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl
InChIInChI=1S/C23H25ClN2O4.ClH/c1-27-20-6-8-21(9-7-20)28-14-22-15-29-23(30-22,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18;/h2-9,12-13,17,22H,10-11,14-16H2,1H3;1H/t22-,23+;/m1./s1
InChIKeyQMTJXKQKWCFUER-RFPXDPOKSA-N
XLogP4.79
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The IUPAC name of 1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (CID 45263365) is 1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is COc1ccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl.
What is the InChIKey of 1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The InChIKey is QMTJXKQKWCFUER-RFPXDPOKSA-N. The full InChI is InChI=1S/C23H25ClN2O4.ClH/c1-27-20-6-8-21(9-7-20)28-14-22-15-29-23(30-22,16-26-13-12-25-17-26)11-10-18-2-4-19(24)5-3-18;/h2-9,12-13,17,22H,10-11,14-16H2,1H3;1H/t22-,23+;/m1./s1.
What are the key properties of 1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 465.38 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 45263365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).