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

C23H19ClF3N3O2 — CID 70114864

IUPAC4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole
SMILESCc1ncc(-c2nc(-c3ccc(Cl)cc3)c(CCCOc3ccc(C(F)(F)F)cc3)o2)[nH]1
InChIInChI=1S/C23H19ClF3N3O2/c1-14-28-13-19(29-14)22-30-21(15-4-8-17(24)9-5-15)20(32-22)3-2-12-31-18-10-6-16(7-11-18)23(25,26)27/h4-11,13H,2-3,12H2,1H3,(H,28,29)
InChIKeyYDMVPDQJBKSTMD-UHFFFAOYSA-N
MW461.87 g/mol
LogP6.72
Rot. Bonds7

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

4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole (PubChem CID 70114864) has the molecular formula C23H19ClF3N3O2 and a molecular weight of 461.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole
PubChem CID70114864
Molecular FormulaC23H19ClF3N3O2
Molecular Weight461.87 g/mol
Exact Mass461.11
IUPAC Name4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole
SMILESCc1ncc(-c2nc(-c3ccc(Cl)cc3)c(CCCOc3ccc(C(F)(F)F)cc3)o2)[nH]1
InChIInChI=1S/C23H19ClF3N3O2/c1-14-28-13-19(29-14)22-30-21(15-4-8-17(24)9-5-15)20(32-22)3-2-12-31-18-10-6-16(7-11-18)23(25,26)27/h4-11,13H,2-3,12H2,1H3,(H,28,29)
InChIKeyYDMVPDQJBKSTMD-UHFFFAOYSA-N
XLogP6.72
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.87
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole (CID 70114864) is 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole is Cc1ncc(-c2nc(-c3ccc(Cl)cc3)c(CCCOc3ccc(C(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-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole?
The InChIKey is YDMVPDQJBKSTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2/c1-14-28-13-19(29-14)22-30-21(15-4-8-17(24)9-5-15)20(32-22)3-2-12-31-18-10-6-16(7-11-18)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-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole?
4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-5-[3-[4-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole has a molecular weight of 461.87 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(trifluoromethyl)phenoxy]propyl]-1,3-oxazole is sourced from PubChem (CID 70114864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).