2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole

C19H14BrN3O2 — CID 66577754

IUPAC2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole
SMILESCc1noc(-c2ccc(Br)cc2)c1-c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H14BrN3O2/c1-12-17(18(25-23-12)14-7-9-15(20)10-8-14)19-22-21-16(24-19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyCBCUIBYFLHAHRB-UHFFFAOYSA-N
MW396.24 g/mol
LogP5.05
Rot. Bonds4

About 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole

2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole (PubChem CID 66577754) has the molecular formula C19H14BrN3O2 and a molecular weight of 396.24 g/mol. Its IUPAC name is 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole
PubChem CID66577754
Molecular FormulaC19H14BrN3O2
Molecular Weight396.24 g/mol
Exact Mass395.03
IUPAC Name2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole
SMILESCc1noc(-c2ccc(Br)cc2)c1-c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C19H14BrN3O2/c1-12-17(18(25-23-12)14-7-9-15(20)10-8-14)19-22-21-16(24-19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyCBCUIBYFLHAHRB-UHFFFAOYSA-N
XLogP5.05
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.24
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole (CID 66577754) is 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole is Cc1noc(-c2ccc(Br)cc2)c1-c1nnc(Cc2ccccc2)o1.
What is the InChIKey of 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is CBCUIBYFLHAHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O2/c1-12-17(18(25-23-12)14-7-9-15(20)10-8-14)19-22-21-16(24-19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole?
2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 396.24 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 66577754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).