4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole

C23H19ClF3N3O3 — CID 70114105

IUPAC4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole
SMILESCc1ncc(-c2nc(-c3ccc(Cl)cc3)c(CCCOc3ccc(OC(F)(F)F)cc3)o2)[nH]1
InChIInChI=1S/C23H19ClF3N3O3/c1-14-28-13-19(29-14)22-30-21(15-4-6-16(24)7-5-15)20(32-22)3-2-12-31-17-8-10-18(11-9-17)33-23(25,26)27/h4-11,13H,2-3,12H2,1H3,(H,28,29)
InChIKeyWBBXPYVLPAHHIC-UHFFFAOYSA-N
MW477.87 g/mol
LogP6.60
Rot. Bonds8

About 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole

4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole (PubChem CID 70114105) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole
PubChem CID70114105
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole
SMILESCc1ncc(-c2nc(-c3ccc(Cl)cc3)c(CCCOc3ccc(OC(F)(F)F)cc3)o2)[nH]1
InChIInChI=1S/C23H19ClF3N3O3/c1-14-28-13-19(29-14)22-30-21(15-4-6-16(24)7-5-15)20(32-22)3-2-12-31-17-8-10-18(11-9-17)33-23(25,26)27/h4-11,13H,2-3,12H2,1H3,(H,28,29)
InChIKeyWBBXPYVLPAHHIC-UHFFFAOYSA-N
XLogP6.60
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole (CID 70114105) is 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole is Cc1ncc(-c2nc(-c3ccc(Cl)cc3)c(CCCOc3ccc(OC(F)(F)F)cc3)o2)[nH]1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole?
The InChIKey is WBBXPYVLPAHHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-14-28-13-19(29-14)22-30-21(15-4-6-16(24)7-5-15)20(32-22)3-2-12-31-17-8-10-18(11-9-17)33-23(25,26)27/h4-11,13H,2-3,12H2,1H3,(H,28,29).
What are the key properties of 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole?
4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole has a molecular weight of 477.87 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole is sourced from PubChem (CID 70114105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).