3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

C23H17BrCl2FN3O2 — CID 71045156

IUPAC3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(Br)c4)c3F)o2)c1
InChIInChI=1S/C23H17BrCl2FN3O2/c1-30(2)17-5-3-4-14(8-17)23-29-28-20(32-23)9-13-6-7-19(26)22(21(13)27)31-18-11-15(24)10-16(25)12-18/h3-8,10-12H,9H2,1-2H3
InChIKeyBZPPYVHPCHQAJL-UHFFFAOYSA-N
MW537.22 g/mol
LogP7.39
Rot. Bonds6

About 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (PubChem CID 71045156) has the molecular formula C23H17BrCl2FN3O2 and a molecular weight of 537.22 g/mol. Its IUPAC name is 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
PubChem CID71045156
Molecular FormulaC23H17BrCl2FN3O2
Molecular Weight537.22 g/mol
Exact Mass534.99
IUPAC Name3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(Br)c4)c3F)o2)c1
InChIInChI=1S/C23H17BrCl2FN3O2/c1-30(2)17-5-3-4-14(8-17)23-29-28-20(32-23)9-13-6-7-19(26)22(21(13)27)31-18-11-15(24)10-16(25)12-18/h3-8,10-12H,9H2,1-2H3
InChIKeyBZPPYVHPCHQAJL-UHFFFAOYSA-N
XLogP7.39
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.22
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219559
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-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219533
methyl 3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 25152000
3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153226
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline
CID 89219550
5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide
CID 89219724
2-[3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]phenyl]-3-methylsulfanylpropanamide
CID 69175436
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-(3,5-dichloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175553
3-[5-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydroxypropyl)benzamide
CID 25152205
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (CID 71045156) is 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is CN(C)c1cccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(Br)c4)c3F)o2)c1.
What is the InChIKey of 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is BZPPYVHPCHQAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2FN3O2/c1-30(2)17-5-3-4-14(8-17)23-29-28-20(32-23)9-13-6-7-19(26)22(21(13)27)31-18-11-15(24)10-16(25)12-18/h3-8,10-12H,9H2,1-2H3.
What are the key properties of 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 537.22 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 71045156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).