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

C17H13BrN2O4 — CID 9011220

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc(-c3cccc(Br)c3)no2)cc1
InChIInChI=1S/C17H13BrN2O4/c1-22-14-7-5-11(6-8-14)17(21)23-10-15-19-16(20-24-15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3
InChIKeyCPBPUSSZDIELRL-UHFFFAOYSA-N
MW389.21 g/mol
LogP3.86
Rot. Bonds5

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

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate (PubChem CID 9011220) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
PubChem CID9011220
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc(-c3cccc(Br)c3)no2)cc1
InChIInChI=1S/C17H13BrN2O4/c1-22-14-7-5-11(6-8-14)17(21)23-10-15-19-16(20-24-15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3
InChIKeyCPBPUSSZDIELRL-UHFFFAOYSA-N
XLogP3.86
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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-chlorobenzoate
CID 9014275
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 18203731
[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-acetamidonaphthalene-2-carboxylate
CID 33106792
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 51047397
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343797

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate (CID 9011220) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCc2nc(-c3cccc(Br)c3)no2)cc1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate?
The InChIKey is CPBPUSSZDIELRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-22-14-7-5-11(6-8-14)17(21)23-10-15-19-16(20-24-15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate has a molecular weight of 389.21 g/mol, XLogP of 3.86, 5 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 4-methoxybenzoate is sourced from PubChem (CID 9011220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).