2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

C17H14Br2N2O2 — CID 24670728

IUPAC2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(C(C)Oc3ccc(Br)cc3Br)o2)c1
InChIInChI=1S/C17H14Br2N2O2/c1-10-4-3-5-12(8-10)17-21-20-16(23-17)11(2)22-15-7-6-13(18)9-14(15)19/h3-9,11H,1-2H3
InChIKeyYSDJTZSKTYZAKT-UHFFFAOYSA-N
MW438.12 g/mol
LogP5.71
Rot. Bonds4

About 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 24670728) has the molecular formula C17H14Br2N2O2 and a molecular weight of 438.12 g/mol. Its IUPAC name is 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID24670728
Molecular FormulaC17H14Br2N2O2
Molecular Weight438.12 g/mol
Exact Mass435.94
IUPAC Name2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(C(C)Oc3ccc(Br)cc3Br)o2)c1
InChIInChI=1S/C17H14Br2N2O2/c1-10-4-3-5-12(8-10)17-21-20-16(23-17)11(2)22-15-7-6-13(18)9-14(15)19/h3-9,11H,1-2H3
InChIKeyYSDJTZSKTYZAKT-UHFFFAOYSA-N
XLogP5.71
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.12
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-1-(2,5-dichlorophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7997692
2-[1-(2-bromo-4-fluorophenoxy)ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78812108
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 51923748
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 18231021
2-(3-bromophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 54593869
2-methoxy-5-methyl-N-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 40940269
2-[(1R)-1-(2-bromo-4-chlorophenoxy)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 7706077
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 18272343

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 24670728) is 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(C(C)Oc3ccc(Br)cc3Br)o2)c1.
What is the InChIKey of 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is YSDJTZSKTYZAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2O2/c1-10-4-3-5-12(8-10)17-21-20-16(23-17)11(2)22-15-7-6-13(18)9-14(15)19/h3-9,11H,1-2H3.
What are the key properties of 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 438.12 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 24670728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).