5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole

C21H13ClF2N2O2 — CID 46044035

IUPAC5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
SMILESFc1ccc(F)c(COc2cccc(-c3noc(-c4ccc(Cl)cc4)n3)c2)c1
InChIInChI=1S/C21H13ClF2N2O2/c22-16-6-4-13(5-7-16)21-25-20(26-28-21)14-2-1-3-18(11-14)27-12-15-10-17(23)8-9-19(15)24/h1-11H,12H2
InChIKeyDHZCIMLHIFQUPB-UHFFFAOYSA-N
MW398.80 g/mol
LogP5.91
Rot. Bonds5

About 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole

5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 46044035) has the molecular formula C21H13ClF2N2O2 and a molecular weight of 398.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
PubChem CID46044035
Molecular FormulaC21H13ClF2N2O2
Molecular Weight398.80 g/mol
Exact Mass398.06
IUPAC Name5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
SMILESFc1ccc(F)c(COc2cccc(-c3noc(-c4ccc(Cl)cc4)n3)c2)c1
InChIInChI=1S/C21H13ClF2N2O2/c22-16-6-4-13(5-7-16)21-25-20(26-28-21)14-2-1-3-18(11-14)27-12-15-10-17(23)8-9-19(15)24/h1-11H,12H2
InChIKeyDHZCIMLHIFQUPB-UHFFFAOYSA-N
XLogP5.91
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.80
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851419
2-[3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 45032427
3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-5-(2-fluorophenyl)-1,2,4-oxadiazole
CID 83289211
2-[(3-chlorophenoxy)methyl]-1,4-difluorobenzene
CID 60975597
5-[(3-chlorophenoxy)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 6461755
5-(4-methylphenyl)-3-(3-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 42851376
2-[3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 50754145
2-[3-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-phenylacetamide
CID 45032423
5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326225
3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11486592
N-(4-fluorophenyl)-2-[3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 45032439
4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 46044016

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole (CID 46044035) is 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole is Fc1ccc(F)c(COc2cccc(-c3noc(-c4ccc(Cl)cc4)n3)c2)c1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is DHZCIMLHIFQUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N2O2/c22-16-6-4-13(5-7-16)21-25-20(26-28-21)14-2-1-3-18(11-14)27-12-15-10-17(23)8-9-19(15)24/h1-11H,12H2.
What are the key properties of 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole?
5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 398.80 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[3-[(2,5-difluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46044035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).