5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole

C20H12Cl2F3N3O3 — CID 143097876

IUPAC5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole
SMILESCOc1cc(C(F)(F)F)ccc1-c1conc1-c1cccc(-c2noc(C(Cl)Cl)n2)c1
InChIInChI=1S/C20H12Cl2F3N3O3/c1-29-15-8-12(20(23,24)25)5-6-13(15)14-9-30-27-16(14)10-3-2-4-11(7-10)18-26-19(17(21)22)31-28-18/h2-9,17H,1H3
InChIKeyDNBRCTKQPYAGPX-UHFFFAOYSA-N
MW470.23 g/mol
LogP6.56
Rot. Bonds5

About 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole

5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole (PubChem CID 143097876) has the molecular formula C20H12Cl2F3N3O3 and a molecular weight of 470.23 g/mol. Its IUPAC name is 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole
PubChem CID143097876
Molecular FormulaC20H12Cl2F3N3O3
Molecular Weight470.23 g/mol
Exact Mass469.02
IUPAC Name5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole
SMILESCOc1cc(C(F)(F)F)ccc1-c1conc1-c1cccc(-c2noc(C(Cl)Cl)n2)c1
InChIInChI=1S/C20H12Cl2F3N3O3/c1-29-15-8-12(20(23,24)25)5-6-13(15)14-9-30-27-16(14)10-3-2-4-11(7-10)18-26-19(17(21)22)31-28-18/h2-9,17H,1H3
InChIKeyDNBRCTKQPYAGPX-UHFFFAOYSA-N
XLogP6.56
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.23
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole (CID 143097876) is 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole is COc1cc(C(F)(F)F)ccc1-c1conc1-c1cccc(-c2noc(C(Cl)Cl)n2)c1.
What is the InChIKey of 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole?
The InChIKey is DNBRCTKQPYAGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N3O3/c1-29-15-8-12(20(23,24)25)5-6-13(15)14-9-30-27-16(14)10-3-2-4-11(7-10)18-26-19(17(21)22)31-28-18/h2-9,17H,1H3.
What are the key properties of 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole?
5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole has a molecular weight of 470.23 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethyl)-3-[3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 143097876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).