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

C22H15BrN2O3 — CID 2213747

IUPAC(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(OCc1ccc(Br)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H15BrN2O3/c23-19-11-9-15(10-12-19)14-27-22(26)18-8-4-7-17(13-18)21-25-24-20(28-21)16-5-2-1-3-6-16/h1-13H,14H2
InChIKeyOTXFXUMCKWEVCV-UHFFFAOYSA-N
MW435.28 g/mol
LogP5.52
Rot. Bonds5

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

(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 2213747) has the molecular formula C22H15BrN2O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is (4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID2213747
Molecular FormulaC22H15BrN2O3
Molecular Weight435.28 g/mol
Exact Mass434.03
IUPAC Name(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESO=C(OCc1ccc(Br)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H15BrN2O3/c23-19-11-9-15(10-12-19)14-27-22(26)18-8-4-7-17(13-18)21-25-24-20(28-21)16-5-2-1-3-6-16/h1-13H,14H2
InChIKeyOTXFXUMCKWEVCV-UHFFFAOYSA-N
XLogP5.52
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of (4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (CID 2213747) is (4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for (4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is O=C(OCc1ccc(Br)cc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of (4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is OTXFXUMCKWEVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O3/c23-19-11-9-15(10-12-19)14-27-22(26)18-8-4-7-17(13-18)21-25-24-20(28-21)16-5-2-1-3-6-16/h1-13H,14H2.
What are the key properties of (4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 435.28 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 2213747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).