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

C22H24Cl2N2O3 — CID 44565515

IUPAC1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESC1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=CC=C4.Cl
InChIInChI=1S/C22H23ClN2O3.ClH/c23-19-8-6-18(7-9-19)10-11-22(16-25-13-12-24-17-25)27-15-21(28-22)14-26-20-4-2-1-3-5-20;/h1-9,12-13,17,21H,10-11,14-16H2;1H/t21-,22-;/m1./s1
InChIKeyCUFCFPSXXYJOGQ-HLUKFBSCSA-N
MW435.30 g/mol
LogP—
Rot. Bonds8

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

1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 44565515) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.30 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
PubChem CID44565515
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.30 g/mol
Exact Mass434.12
IUPAC Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESC1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=CC=C4.Cl
InChIInChI=1S/C22H23ClN2O3.ClH/c23-19-8-6-18(7-9-19)10-11-22(16-25-13-12-24-17-25)27-15-21(28-22)14-26-20-4-2-1-3-5-20;/h1-9,12-13,17,21H,10-11,14-16H2;1H/t21-,22-;/m1./s1
InChIKeyCUFCFPSXXYJOGQ-HLUKFBSCSA-N
XLogP—
TPSA45.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity469

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Omoconazole
CID 3033988
Deacetylketoconazole
CID 12854716
Imidazole-dioxolane, 11
CID 44410531
Imidazole-dioxolane, 23
CID 44565516
Imidazole-dioxolane, 25
CID 44565520
Imidazole-dioxolane, 29
CID 44565545
Parconazole
CID 3047814
1-[2-(2,4-dichlorophenoxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
CID 24768399
Imidazole-dioxolane, 26
CID 13104852
Imidazole-dioxolane, 20
CID 44410448
Imidazole-dioxolane, 21
CID 44410605
Imidazole-dioxolane, 37
CID 44565256

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (CID 44565515) is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=CC=C4.Cl.
What is the InChIKey of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The InChIKey is CUFCFPSXXYJOGQ-HLUKFBSCSA-N. The full InChI is InChI=1S/C22H23ClN2O3.ClH/c23-19-8-6-18(7-9-19)10-11-22(16-25-13-12-24-17-25)27-15-21(28-22)14-26-20-4-2-1-3-5-20;/h1-9,12-13,17,21H,10-11,14-16H2;1H/t21-,22-;/m1./s1.
What are the key properties of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 435.30 g/mol, XLogP of not available, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 44565515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).