1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C20H16BrN3O2 — CID 50800179

IUPAC1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc(Br)c2)OC1c1cc(C)nc2ccccc12
InChIInChI=1S/C20H16BrN3O2/c1-12-10-17(16-8-3-4-9-18(16)22-12)20-24(13(2)25)23-19(26-20)14-6-5-7-15(21)11-14/h3-11,20H,1-2H3
InChIKeyDIUGQGWNYVYNRO-UHFFFAOYSA-N
MW410.27 g/mol
LogP4.54
Rot. Bonds2

About 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 50800179) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID50800179
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc(Br)c2)OC1c1cc(C)nc2ccccc12
InChIInChI=1S/C20H16BrN3O2/c1-12-10-17(16-8-3-4-9-18(16)22-12)20-24(13(2)25)23-19(26-20)14-6-5-7-15(21)11-14/h3-11,20H,1-2H3
InChIKeyDIUGQGWNYVYNRO-UHFFFAOYSA-N
XLogP4.54
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 50800179) is 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cccc(Br)c2)OC1c1cc(C)nc2ccccc12.
What is the InChIKey of 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is DIUGQGWNYVYNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2/c1-12-10-17(16-8-3-4-9-18(16)22-12)20-24(13(2)25)23-19(26-20)14-6-5-7-15(21)11-14/h3-11,20H,1-2H3.
What are the key properties of 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 410.27 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromophenyl)-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 50800179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).