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

C18H14BrN3O2 — CID 53141081

IUPAC5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole
SMILESCCc1nc2cc(-c3noc(Cc4ccccc4Br)n3)ccc2o1
InChIInChI=1S/C18H14BrN3O2/c1-2-16-20-14-9-12(7-8-15(14)23-16)18-21-17(24-22-18)10-11-5-3-4-6-13(11)19/h3-9H,2,10H2,1H3
InChIKeyVLDDTCTVIVAMFS-UHFFFAOYSA-N
MW384.23 g/mol
LogP4.79
Rot. Bonds4

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

5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole (PubChem CID 53141081) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole
PubChem CID53141081
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole
SMILESCCc1nc2cc(-c3noc(Cc4ccccc4Br)n3)ccc2o1
InChIInChI=1S/C18H14BrN3O2/c1-2-16-20-14-9-12(7-8-15(14)23-16)18-21-17(24-22-18)10-11-5-3-4-6-13(11)19/h3-9H,2,10H2,1H3
InChIKeyVLDDTCTVIVAMFS-UHFFFAOYSA-N
XLogP4.79
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole?
The IUPAC name of 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole (CID 53141081) is 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole.
What is the SMILES notation for 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole?
The canonical SMILES for 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole is CCc1nc2cc(-c3noc(Cc4ccccc4Br)n3)ccc2o1.
What is the InChIKey of 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole?
The InChIKey is VLDDTCTVIVAMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c1-2-16-20-14-9-12(7-8-15(14)23-16)18-21-17(24-22-18)10-11-5-3-4-6-13(11)19/h3-9H,2,10H2,1H3.
What are the key properties of 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole?
5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole has a molecular weight of 384.23 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole is sourced from PubChem (CID 53141081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).