5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole

C17H14BrClN2O2 — CID 1348356

IUPAC5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(Cc3ccc(Cl)cc3)no2)ccc1Br
InChIInChI=1S/C17H14BrClN2O2/c1-11-8-14(6-7-15(11)18)22-10-17-20-16(21-23-17)9-12-2-4-13(19)5-3-12/h2-8H,9-10H2,1H3
InChIKeyRDDIBHXNWOHPBV-UHFFFAOYSA-N
MW393.67 g/mol
LogP4.96
Rot. Bonds5

About 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole

5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 1348356) has the molecular formula C17H14BrClN2O2 and a molecular weight of 393.67 g/mol. Its IUPAC name is 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID1348356
Molecular FormulaC17H14BrClN2O2
Molecular Weight393.67 g/mol
Exact Mass391.99
IUPAC Name5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(Cc3ccc(Cl)cc3)no2)ccc1Br
InChIInChI=1S/C17H14BrClN2O2/c1-11-8-14(6-7-15(11)18)22-10-17-20-16(21-23-17)9-12-2-4-13(19)5-3-12/h2-8H,9-10H2,1H3
InChIKeyRDDIBHXNWOHPBV-UHFFFAOYSA-N
XLogP4.96
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromo-4-[(4-chlorophenyl)methoxy]-2-methylbenzene
CID 83133451
3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 876420
3-[(4-bromo-3-methylphenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 81300449
5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 583217
3-[(2,4-dichlorophenyl)methyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 3903686
[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 18523550
2-methyl-1-[2-methyl-4-[[3-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]prop-2-en-1-one
CID 46179704
2-[(4-bromo-3-methylphenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 83133606
3-[(4-chlorophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 63861167
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499
3-[(4-bromo-3-methylphenoxy)methyl]-2,6-dichloropyridine
CID 106994644
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63345077

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole (CID 1348356) is 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole is Cc1cc(OCc2nc(Cc3ccc(Cl)cc3)no2)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is RDDIBHXNWOHPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O2/c1-11-8-14(6-7-15(11)18)22-10-17-20-16(21-23-17)9-12-2-4-13(19)5-3-12/h2-8H,9-10H2,1H3.
What are the key properties of 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole?
5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 393.67 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methylphenoxy)methyl]-3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1348356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).