Imidazole-dioxolane, 23

C22H23ClN2O3 — CID 44565516

IUPAC1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=CC=C4
InChIInChI=1S/C22H23ClN2O3/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/t21-,22-/m1/s1
InChIKeyXYYMNOMXLKGBLH-FGZHOGPDSA-N
MW398.90 g/mol
LogP4.10
Rot. Bonds8

About Imidazole-dioxolane, 23

Imidazole-dioxolane, 23 (PubChem CID 44565516) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.90 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound NameImidazole-dioxolane, 23
PubChem CID44565516
Molecular FormulaC22H23ClN2O3
Molecular Weight398.90 g/mol
Exact Mass398.14
IUPAC Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=CC=C4
InChIInChI=1S/C22H23ClN2O3/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/t21-,22-/m1/s1
InChIKeyXYYMNOMXLKGBLH-FGZHOGPDSA-N
XLogP4.10
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity469

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Omoconazole
CID 3033988
Deacetylketoconazole
CID 12854716
Imidazole-dioxolane, 11
CID 44410531
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
Imidazole-dioxolane, 24
CID 44565518

Frequently Asked Questions

What is the IUPAC name of Imidazole-dioxolane, 23?
The IUPAC name of Imidazole-dioxolane, 23 (CID 44565516) is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for Imidazole-dioxolane, 23?
The canonical SMILES for Imidazole-dioxolane, 23 is C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=CC=C4.
What is the InChIKey of Imidazole-dioxolane, 23?
The InChIKey is XYYMNOMXLKGBLH-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H23ClN2O3/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/t21-,22-/m1/s1.
What are the key properties of Imidazole-dioxolane, 23?
Imidazole-dioxolane, 23 has a molecular weight of 398.90 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Imidazole-dioxolane, 23 is sourced from PubChem (CID 44565516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).