[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate

C24H18BrN3O4 — CID 16565180

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCc1nc(-c2cccc(Br)c2)no1)c1ccccc1
InChIInChI=1S/C24H18BrN3O4/c1-28(18-10-3-2-4-11-18)23(29)19-12-5-6-13-20(19)24(30)31-15-21-26-22(27-32-21)16-8-7-9-17(25)14-16/h2-14H,15H2,1H3
InChIKeyJSNXEEANAUKXQK-UHFFFAOYSA-N
MW492.33 g/mol
LogP5.13
Rot. Bonds6

About [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 16565180) has the molecular formula C24H18BrN3O4 and a molecular weight of 492.33 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID16565180
Molecular FormulaC24H18BrN3O4
Molecular Weight492.33 g/mol
Exact Mass491.05
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCc1nc(-c2cccc(Br)c2)no1)c1ccccc1
InChIInChI=1S/C24H18BrN3O4/c1-28(18-10-3-2-4-11-18)23(29)19-12-5-6-13-20(19)24(30)31-15-21-26-22(27-32-21)16-8-7-9-17(25)14-16/h2-14H,15H2,1H3
InChIKeyJSNXEEANAUKXQK-UHFFFAOYSA-N
XLogP5.13
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate
CID 33106792
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343797
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 30764032
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 27876160
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 9353549
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
CID 50874702
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate
CID 55734481
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate (CID 16565180) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate is CN(C(=O)c1ccccc1C(=O)OCc1nc(-c2cccc(Br)c2)no1)c1ccccc1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is JSNXEEANAUKXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O4/c1-28(18-10-3-2-4-11-18)23(29)19-12-5-6-13-20(19)24(30)31-15-21-26-22(27-32-21)16-8-7-9-17(25)14-16/h2-14H,15H2,1H3.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 492.33 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 16565180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).