2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol

C21H11Cl2F3N2O2 — CID 157144914

IUPAC2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol
SMILESOc1c(-c2nc(-c3c(Cl)cccc3Cl)no2)cccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H11Cl2F3N2O2/c22-15-9-4-10-16(23)17(15)19-27-20(30-28-19)13-7-3-6-12(18(13)29)11-5-1-2-8-14(11)21(24,25)26/h1-10,29H
InChIKeyNSSXHRVUCRMLRX-UHFFFAOYSA-N
MW451.23 g/mol
LogP7.10
Rot. Bonds3

About 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol

2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol (PubChem CID 157144914) has the molecular formula C21H11Cl2F3N2O2 and a molecular weight of 451.23 g/mol. Its IUPAC name is 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol
PubChem CID157144914
Molecular FormulaC21H11Cl2F3N2O2
Molecular Weight451.23 g/mol
Exact Mass450.01
IUPAC Name2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol
SMILESOc1c(-c2nc(-c3c(Cl)cccc3Cl)no2)cccc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H11Cl2F3N2O2/c22-15-9-4-10-16(23)17(15)19-27-20(30-28-19)13-7-3-6-12(18(13)29)11-5-1-2-8-14(11)21(24,25)26/h1-10,29H
InChIKeyNSSXHRVUCRMLRX-UHFFFAOYSA-N
XLogP7.10
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.23
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol 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 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol (CID 157144914) is 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol is Oc1c(-c2nc(-c3c(Cl)cccc3Cl)no2)cccc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol?
The InChIKey is NSSXHRVUCRMLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2F3N2O2/c22-15-9-4-10-16(23)17(15)19-27-20(30-28-19)13-7-3-6-12(18(13)29)11-5-1-2-8-14(11)21(24,25)26/h1-10,29H.
What are the key properties of 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol?
2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol has a molecular weight of 451.23 g/mol, XLogP of 7.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-6-[2-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 157144914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).