3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

C22H11Cl2F2N3O3 — CID 25151807

IUPAC3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(O)c4F)o3)c2F)c1
InChIInChI=1S/C22H11Cl2F2N3O3/c23-13-6-11(10-27)7-14(9-13)31-21-16(24)5-4-12(19(21)25)8-18-28-29-22(32-18)15-2-1-3-17(30)20(15)26/h1-7,9,30H,8H2
InChIKeyRHZAXEXJPSZZNS-UHFFFAOYSA-N
MW474.25 g/mol
LogP6.28
Rot. Bonds5

About 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (PubChem CID 25151807) has the molecular formula C22H11Cl2F2N3O3 and a molecular weight of 474.25 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
PubChem CID25151807
Molecular FormulaC22H11Cl2F2N3O3
Molecular Weight474.25 g/mol
Exact Mass473.01
IUPAC Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(O)c4F)o3)c2F)c1
InChIInChI=1S/C22H11Cl2F2N3O3/c23-13-6-11(10-27)7-14(9-13)31-21-16(24)5-4-12(19(21)25)8-18-28-29-22(32-18)15-2-1-3-17(30)20(15)26/h1-7,9,30H,8H2
InChIKeyRHZAXEXJPSZZNS-UHFFFAOYSA-N
XLogP6.28
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.25
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (CID 25151807) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4cccc(O)c4F)o3)c2F)c1.
What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The InChIKey is RHZAXEXJPSZZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2F2N3O3/c23-13-6-11(10-27)7-14(9-13)31-21-16(24)5-4-12(19(21)25)8-18-28-29-22(32-18)15-2-1-3-17(30)20(15)26/h1-7,9,30H,8H2.
What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile has a molecular weight of 474.25 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 25151807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).