2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole

C16H12BrClN2O3 — CID 17427713

IUPAC2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole
SMILESClc1ccc(OCCOc2ccc(-c3nnco3)cc2)c(Br)c1
InChIInChI=1S/C16H12BrClN2O3/c17-14-9-12(18)3-6-15(14)22-8-7-21-13-4-1-11(2-5-13)16-20-19-10-23-16/h1-6,9-10H,7-8H2
InChIKeyTYXMGHBQUIXYSS-UHFFFAOYSA-N
MW395.64 g/mol
LogP4.61
Rot. Bonds6

About 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole

2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole (PubChem CID 17427713) has the molecular formula C16H12BrClN2O3 and a molecular weight of 395.64 g/mol. Its IUPAC name is 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole
PubChem CID17427713
Molecular FormulaC16H12BrClN2O3
Molecular Weight395.64 g/mol
Exact Mass393.97
IUPAC Name2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole
SMILESClc1ccc(OCCOc2ccc(-c3nnco3)cc2)c(Br)c1
InChIInChI=1S/C16H12BrClN2O3/c17-14-9-12(18)3-6-15(14)22-8-7-21-13-4-1-11(2-5-13)16-20-19-10-23-16/h1-6,9-10H,7-8H2
InChIKeyTYXMGHBQUIXYSS-UHFFFAOYSA-N
XLogP4.61
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
1-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62459974
N-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]acetamide
CID 17430448
2,4-dibromo-1-[3-(4-chlorophenoxy)propoxy]benzene
CID 59330882
2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 7556131
N-[(4-chlorophenyl)methyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 7556147
2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092693
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55602952
1-(3-bromophenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 8569592
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(4-phenylphenoxy)acetohydrazide
CID 2210119
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
methyl 2-[2-chloro-4-(1,3,4-oxadiazol-2-yl)phenoxy]acetate
CID 117063330

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole (CID 17427713) is 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole is Clc1ccc(OCCOc2ccc(-c3nnco3)cc2)c(Br)c1.
What is the InChIKey of 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole?
The InChIKey is TYXMGHBQUIXYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O3/c17-14-9-12(18)3-6-15(14)22-8-7-21-13-4-1-11(2-5-13)16-20-19-10-23-16/h1-6,9-10H,7-8H2.
What are the key properties of 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole?
2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole has a molecular weight of 395.64 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-bromo-4-chlorophenoxy)ethoxy]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 17427713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).