3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole

C21H20BrClN2O2 — CID 66685655

IUPAC3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole
SMILESClc1ccc(C2(COCc3nc(-c4ccc(CBr)cc4)no3)CCC2)cc1
InChIInChI=1S/C21H20BrClN2O2/c22-12-15-2-4-16(5-3-15)20-24-19(27-25-20)13-26-14-21(10-1-11-21)17-6-8-18(23)9-7-17/h2-9H,1,10-14H2
InChIKeyRXIYIVCVCKGWPU-UHFFFAOYSA-N
MW447.76 g/mol
LogP5.92
Rot. Bonds7

About 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole

3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole (PubChem CID 66685655) has the molecular formula C21H20BrClN2O2 and a molecular weight of 447.76 g/mol. Its IUPAC name is 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole
PubChem CID66685655
Molecular FormulaC21H20BrClN2O2
Molecular Weight447.76 g/mol
Exact Mass446.04
IUPAC Name3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole
SMILESClc1ccc(C2(COCc3nc(-c4ccc(CBr)cc4)no3)CCC2)cc1
InChIInChI=1S/C21H20BrClN2O2/c22-12-15-2-4-16(5-3-15)20-24-19(27-25-20)13-26-14-21(10-1-11-21)17-6-8-18(23)9-7-17/h2-9H,1,10-14H2
InChIKeyRXIYIVCVCKGWPU-UHFFFAOYSA-N
XLogP5.92
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(4-chlorophenyl)cyclopropyl]methoxymethyl]-3-phenyl-1,2,4-oxadiazole
CID 141324082
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671445
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020901
[3-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115112725
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666
1-[5-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863346
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471028
[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate
CID 174696236
1-(4-chlorophenyl)-N-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 86892554
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole (CID 66685655) is 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole is Clc1ccc(C2(COCc3nc(-c4ccc(CBr)cc4)no3)CCC2)cc1.
What is the InChIKey of 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole?
The InChIKey is RXIYIVCVCKGWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2/c22-12-15-2-4-16(5-3-15)20-24-19(27-25-20)13-26-14-21(10-1-11-21)17-6-8-18(23)9-7-17/h2-9H,1,10-14H2.
What are the key properties of 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole?
3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole has a molecular weight of 447.76 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)phenyl]-5-[[1-(4-chlorophenyl)cyclobutyl]methoxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66685655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).