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

C20H20BrN3O3 — CID 2514905

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-3-24(4-2)15-11-9-14(10-12-15)20(25)26-13-18-22-23-19(27-18)16-7-5-6-8-17(16)21/h5-12H,3-4,13H2,1-2H3
InChIKeyLRKOQGUXJFFDOP-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.70
Rot. Bonds7

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

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate (PubChem CID 2514905) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
PubChem CID2514905
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-3-24(4-2)15-11-9-14(10-12-15)20(25)26-13-18-22-23-19(27-18)16-7-5-6-8-17(16)21/h5-12H,3-4,13H2,1-2H3
InChIKeyLRKOQGUXJFFDOP-UHFFFAOYSA-N
XLogP4.70
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
CID 4829023
(2-bromophenyl)methyl 4-(diethylamino)benzoate
CID 174627665
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553654
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972831
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate
CID 7265880
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate
CID 2484445
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
CID 2613317
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2647341
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate
CID 9230129
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-cyclopentylpropanoate
CID 4857212
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
CID 8875963

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate (CID 2514905) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCc2nnc(-c3ccccc3Br)o2)cc1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate?
The InChIKey is LRKOQGUXJFFDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-3-24(4-2)15-11-9-14(10-12-15)20(25)26-13-18-22-23-19(27-18)16-7-5-6-8-17(16)21/h5-12H,3-4,13H2,1-2H3.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate has a molecular weight of 430.30 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate is sourced from PubChem (CID 2514905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).