5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol

C22H24ClFN2O3 — CID 13322910

IUPAC5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol
SMILESCC(C)(CCOc1ccc(Cl)cc1)C(O)C(Oc1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C22H24ClFN2O3/c1-22(2,11-14-28-18-7-3-16(23)4-8-18)20(27)21(26-13-12-25-15-26)29-19-9-5-17(24)6-10-19/h3-10,12-13,15,20-21,27H,11,14H2,1-2H3
InChIKeyVBGRLWRQVDNCHK-UHFFFAOYSA-N
MW418.90 g/mol
LogP5.11
Rot. Bonds9

About 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol

5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol (PubChem CID 13322910) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol
PubChem CID13322910
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol
SMILESCC(C)(CCOc1ccc(Cl)cc1)C(O)C(Oc1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C22H24ClFN2O3/c1-22(2,11-14-28-18-7-3-16(23)4-8-18)20(27)21(26-13-12-25-15-26)29-19-9-5-17(24)6-10-19/h3-10,12-13,15,20-21,27H,11,14H2,1-2H3
InChIKeyVBGRLWRQVDNCHK-UHFFFAOYSA-N
XLogP5.11
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol?
The IUPAC name of 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol (CID 13322910) is 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol.
What is the SMILES notation for 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol?
The canonical SMILES for 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol is CC(C)(CCOc1ccc(Cl)cc1)C(O)C(Oc1ccc(F)cc1)n1ccnc1.
What is the InChIKey of 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol?
The InChIKey is VBGRLWRQVDNCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-22(2,11-14-28-18-7-3-16(23)4-8-18)20(27)21(26-13-12-25-15-26)29-19-9-5-17(24)6-10-19/h3-10,12-13,15,20-21,27H,11,14H2,1-2H3.
What are the key properties of 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol?
5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol has a molecular weight of 418.90 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-1-imidazol-1-yl-3,3-dimethylpentan-2-ol is sourced from PubChem (CID 13322910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).