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

C16H11BrCl2N2O2 — CID 127029589

IUPAC1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)OC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11BrCl2N2O2/c1-9(22)21-16(11-4-7-13(18)14(19)8-11)23-15(20-21)10-2-5-12(17)6-3-10/h2-8,16H,1H3
InChIKeyZGNPMMZMNFDCPT-UHFFFAOYSA-N
MW414.09 g/mol
LogP4.99
Rot. Bonds2

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

1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 127029589) has the molecular formula C16H11BrCl2N2O2 and a molecular weight of 414.09 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID127029589
Molecular FormulaC16H11BrCl2N2O2
Molecular Weight414.09 g/mol
Exact Mass411.94
IUPAC Name1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)OC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H11BrCl2N2O2/c1-9(22)21-16(11-4-7-13(18)14(19)8-11)23-15(20-21)10-2-5-12(17)6-3-10/h2-8,16H,1H3
InChIKeyZGNPMMZMNFDCPT-UHFFFAOYSA-N
XLogP4.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.09
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Acetyl-2,5-bis(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole
CID 53019680
1-[5-(4-bromophenyl)-2-(4-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 54579011
3-Acetyl-2-(4-bromophenyl)-5-(4-methylphenyl)-2,3-dihydro-1,3,4-oxadiazole
CID 3107369
1-[(2R)-2,5-bis(4-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465287
1-[(2R)-5-(4-bromophenyl)-2-(4-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465289
1-[5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127028089
1-[2-(3,4-dichlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127029319
1-[(2R)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127029593
1-[2-(3,4-dichlorophenyl)-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127029592
1-[2-(4-chlorophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 23661086
1-[2-(4-chlorophenyl)-5-(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 54578787
1-[(2S)-5-(4-bromophenyl)-2-(4-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 56672530

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 127029589) is 1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(Br)cc2)OC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is ZGNPMMZMNFDCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2N2O2/c1-9(22)21-16(11-4-7-13(18)14(19)8-11)23-15(20-21)10-2-5-12(17)6-3-10/h2-8,16H,1H3.
What are the key properties of 1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 414.09 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-2-(3,4-dichlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 127029589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).