4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole

C23H19ClF3N3O2 — CID 18174678

IUPAC4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole
SMILESCc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C23H19ClF3N3O2/c1-15-28-12-13-30(15)22-29-21(16-4-8-18(24)9-5-16)20(32-22)3-2-14-31-19-10-6-17(7-11-19)23(25,26)27/h4-13H,2-3,14H2,1H3
InChIKeyVBJANSUDCDHEJI-UHFFFAOYSA-N
MW461.87 g/mol
LogP6.52
Rot. Bonds7

About 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole

4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole (PubChem CID 18174678) has the molecular formula C23H19ClF3N3O2 and a molecular weight of 461.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole
PubChem CID18174678
Molecular FormulaC23H19ClF3N3O2
Molecular Weight461.87 g/mol
Exact Mass461.11
IUPAC Name4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole
SMILESCc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C23H19ClF3N3O2/c1-15-28-12-13-30(15)22-29-21(16-4-8-18(24)9-5-16)20(32-22)3-2-14-31-19-10-6-17(7-11-19)23(25,26)27/h4-13H,2-3,14H2,1H3
InChIKeyVBJANSUDCDHEJI-UHFFFAOYSA-N
XLogP6.52
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.87
LogP ≤ 56.52
H-Bond Donors ≤ 50
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-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole (CID 18174678) is 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole is Cc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole?
The InChIKey is VBJANSUDCDHEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2/c1-15-28-12-13-30(15)22-29-21(16-4-8-18(24)9-5-16)20(32-22)3-2-14-31-19-10-6-17(7-11-19)23(25,26)27/h4-13H,2-3,14H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole?
4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole has a molecular weight of 461.87 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole is sourced from PubChem (CID 18174678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).