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

C23H19ClF3N3O3 — CID 18174772

IUPAC4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole
SMILESCc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C23H19ClF3N3O3/c1-15-28-12-13-30(15)22-29-21(16-4-6-17(24)7-5-16)20(32-22)3-2-14-31-18-8-10-19(11-9-18)33-23(25,26)27/h4-13H,2-3,14H2,1H3
InChIKeyMBKRVXIIOKRVFR-UHFFFAOYSA-N
MW477.87 g/mol
LogP6.40
Rot. Bonds8

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

4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole (PubChem CID 18174772) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole
PubChem CID18174772
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole
SMILESCc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C23H19ClF3N3O3/c1-15-28-12-13-30(15)22-29-21(16-4-6-17(24)7-5-16)20(32-22)3-2-14-31-18-8-10-19(11-9-18)33-23(25,26)27/h4-13H,2-3,14H2,1H3
InChIKeyMBKRVXIIOKRVFR-UHFFFAOYSA-N
XLogP6.40
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole (CID 18174772) is 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole is Cc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole?
The InChIKey is MBKRVXIIOKRVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-15-28-12-13-30(15)22-29-21(16-4-6-17(24)7-5-16)20(32-22)3-2-14-31-18-8-10-19(11-9-18)33-23(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-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole?
4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole has a molecular weight of 477.87 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-[4-(trifluoromethoxy)phenoxy]propyl]-1,3-oxazole is sourced from PubChem (CID 18174772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).