Imidazole-dioxolane, 25

C22H22ClFN2O3 — CID 44565520

IUPAC1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=C(C=C4)F
InChIInChI=1S/C22H22ClFN2O3/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)28-14-21(29-22)13-27-20-7-5-19(24)6-8-20/h1-8,11-12,16,21H,9-10,13-15H2/t21-,22-/m1/s1
InChIKeyNFGDAKKMMGHJNO-FGZHOGPDSA-N
MW416.90 g/mol
LogP4.20
Rot. Bonds8

About Imidazole-dioxolane, 25

Imidazole-dioxolane, 25 (PubChem CID 44565520) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.90 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound NameImidazole-dioxolane, 25
PubChem CID44565520
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.90 g/mol
Exact Mass416.13
IUPAC Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=C(C=C4)F
InChIInChI=1S/C22H22ClFN2O3/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)28-14-21(29-22)13-27-20-7-5-19(24)6-8-20/h1-8,11-12,16,21H,9-10,13-15H2/t21-,22-/m1/s1
InChIKeyNFGDAKKMMGHJNO-FGZHOGPDSA-N
XLogP4.20
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity500

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Omoconazole
CID 3033988
Imidazole-dioxolane, 11
CID 44410531
Imidazole-dioxolane, 23
CID 44565516
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, 32
CID 25143217
Imidazole-dioxolane, 20
CID 44410448
Imidazole-dioxolane, 21
CID 44410605
Imidazole-dioxolane, 24
CID 44565518
Imidazole-dioxolane, 27
CID 44565541

Frequently Asked Questions

What is the IUPAC name of Imidazole-dioxolane, 25?
The IUPAC name of Imidazole-dioxolane, 25 (CID 44565520) is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for Imidazole-dioxolane, 25?
The canonical SMILES for Imidazole-dioxolane, 25 is C1[C@H](O[C@](O1)(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)COC4=CC=C(C=C4)F.
What is the InChIKey of Imidazole-dioxolane, 25?
The InChIKey is NFGDAKKMMGHJNO-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)28-14-21(29-22)13-27-20-7-5-19(24)6-8-20/h1-8,11-12,16,21H,9-10,13-15H2/t21-,22-/m1/s1.
What are the key properties of Imidazole-dioxolane, 25?
Imidazole-dioxolane, 25 has a molecular weight of 416.90 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Imidazole-dioxolane, 25 is sourced from PubChem (CID 44565520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).