[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate

C22H16BrN3O4 — CID 33106792

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate
SMILESCC(=O)Nc1cc2ccccc2cc1C(=O)OCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C22H16BrN3O4/c1-13(27)24-19-11-15-6-3-2-5-14(15)10-18(19)22(28)29-12-20-25-21(26-30-20)16-7-4-8-17(23)9-16/h2-11H,12H2,1H3,(H,24,27)
InChIKeyHKCZBDSAWUJRKL-UHFFFAOYSA-N
MW466.29 g/mol
LogP4.97
Rot. Bonds5

About [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate (PubChem CID 33106792) has the molecular formula C22H16BrN3O4 and a molecular weight of 466.29 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate
PubChem CID33106792
Molecular FormulaC22H16BrN3O4
Molecular Weight466.29 g/mol
Exact Mass465.03
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate
SMILESCC(=O)Nc1cc2ccccc2cc1C(=O)OCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C22H16BrN3O4/c1-13(27)24-19-11-15-6-3-2-5-14(15)10-18(19)22(28)29-12-20-25-21(26-30-20)16-7-4-8-17(23)9-16/h2-11H,12H2,1H3,(H,24,27)
InChIKeyHKCZBDSAWUJRKL-UHFFFAOYSA-N
XLogP4.97
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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 2-[methyl(phenyl)carbamoyl]benzoate
CID 16565180
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate
CID 55734481
[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 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 3-(dimethylsulfamoyl)benzoate
CID 27876160
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-phenylbenzamide
CID 27876772
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428165

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate (CID 33106792) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate is CC(=O)Nc1cc2ccccc2cc1C(=O)OCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate?
The InChIKey is HKCZBDSAWUJRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O4/c1-13(27)24-19-11-15-6-3-2-5-14(15)10-18(19)22(28)29-12-20-25-21(26-30-20)16-7-4-8-17(23)9-16/h2-11H,12H2,1H3,(H,24,27).
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate has a molecular weight of 466.29 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 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 3-acetamidonaphthalene-2-carboxylate is sourced from PubChem (CID 33106792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).