3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole

C16H10Cl4N2O3 — CID 2739092

IUPAC3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
SMILESClc1ccc(OCc2noc(COc3ccc(Cl)cc3Cl)n2)c(Cl)c1
InChIInChI=1S/C16H10Cl4N2O3/c17-9-1-3-13(11(19)5-9)23-7-15-21-16(25-22-15)8-24-14-4-2-10(18)6-12(14)20/h1-6H,7-8H2
InChIKeyOSMXVRALUXVMDT-UHFFFAOYSA-N
MW420.08 g/mol
LogP5.84
Rot. Bonds6

About 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole

3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 2739092) has the molecular formula C16H10Cl4N2O3 and a molecular weight of 420.08 g/mol. Its IUPAC name is 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID2739092
Molecular FormulaC16H10Cl4N2O3
Molecular Weight420.08 g/mol
Exact Mass417.94
IUPAC Name3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
SMILESClc1ccc(OCc2noc(COc3ccc(Cl)cc3Cl)n2)c(Cl)c1
InChIInChI=1S/C16H10Cl4N2O3/c17-9-1-3-13(11(19)5-9)23-7-15-21-16(25-22-15)8-24-14-4-2-10(18)6-12(14)20/h1-6H,7-8H2
InChIKeyOSMXVRALUXVMDT-UHFFFAOYSA-N
XLogP5.84
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.08
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dichlorophenoxy)methyl]-5-(furan-3-yl)-1,2,4-oxadiazole
CID 2739863
5-[(2,4-dichlorophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926658
(1S)-1-[5-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 78933151
5-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82921303
[5-chloro-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61495157
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868456
1-[5-[(2,5-dichlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866771
3-[(2-chloro-4-nitrophenoxy)methyl]-5-ethyl-1,2,4-oxadiazole
CID 47364532
methyl 3-[3-[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 71920338
3-chloro-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82911293
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]-3-chlorobenzoic acid
CID 61320368
3-[(4-chlorophenyl)methyl]-5-[(2,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 876420

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole (CID 2739092) is 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole is Clc1ccc(OCc2noc(COc3ccc(Cl)cc3Cl)n2)c(Cl)c1.
What is the InChIKey of 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is OSMXVRALUXVMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N2O3/c17-9-1-3-13(11(19)5-9)23-7-15-21-16(25-22-15)8-24-14-4-2-10(18)6-12(14)20/h1-6H,7-8H2.
What are the key properties of 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole?
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 420.08 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2739092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).