3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile

C22H11BrCl2FN3O2 — CID 25153226

IUPAC3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccccc4Br)o3)c2F)c1
InChIInChI=1S/C22H11BrCl2FN3O2/c23-17-4-2-1-3-16(17)22-29-28-19(31-22)9-13-5-6-18(25)21(20(13)26)30-15-8-12(11-27)7-14(24)10-15/h1-8,10H,9H2
InChIKeyNYAOQDLULFGXPX-UHFFFAOYSA-N
MW519.16 g/mol
LogP7.20
Rot. Bonds5

About 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile

3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile (PubChem CID 25153226) has the molecular formula C22H11BrCl2FN3O2 and a molecular weight of 519.16 g/mol. Its IUPAC name is 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
PubChem CID25153226
Molecular FormulaC22H11BrCl2FN3O2
Molecular Weight519.16 g/mol
Exact Mass516.94
IUPAC Name3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccccc4Br)o3)c2F)c1
InChIInChI=1S/C22H11BrCl2FN3O2/c23-17-4-2-1-3-16(17)22-29-28-19(31-22)9-13-5-6-18(25)21(20(13)26)30-15-8-12(11-27)7-14(24)10-15/h1-8,10H,9H2
InChIKeyNYAOQDLULFGXPX-UHFFFAOYSA-N
XLogP7.20
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.16
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25151807
3-chloro-5-[6-chloro-3-[[5-[5-(2-chlorophenyl)-2-(trifluoromethyl)furan-3-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 87723554
3-chloro-5-[6-chloro-3-[[5-(3,5-dichloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175553
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 69175214
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25129004
3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 87723774
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175705
3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153018
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-phenylpyrimidin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175576
3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 163591325
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-methyl-1,6-naphthyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25130742
3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 87723641

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile (CID 25153226) is 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccccc4Br)o3)c2F)c1.
What is the InChIKey of 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile?
The InChIKey is NYAOQDLULFGXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrCl2FN3O2/c23-17-4-2-1-3-16(17)22-29-28-19(31-22)9-13-5-6-18(25)21(20(13)26)30-15-8-12(11-27)7-14(24)10-15/h1-8,10H,9H2.
What are the key properties of 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile?
3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile has a molecular weight of 519.16 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile is sourced from PubChem (CID 25153226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).