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

C11H9Cl3N2O2 — CID 39442821

IUPAC2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
SMILESClCCc1nnc(COc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C11H9Cl3N2O2/c12-4-3-10-15-16-11(18-10)6-17-9-2-1-7(13)5-8(9)14/h1-2,5H,3-4,6H2
InChIKeyLAEPOQQJSHICHV-UHFFFAOYSA-N
MW307.56 g/mol
LogP3.74
Rot. Bonds5

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

2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 39442821) has the molecular formula C11H9Cl3N2O2 and a molecular weight of 307.56 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
PubChem CID39442821
Molecular FormulaC11H9Cl3N2O2
Molecular Weight307.56 g/mol
Exact Mass305.97
IUPAC Name2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
SMILESClCCc1nnc(COc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C11H9Cl3N2O2/c12-4-3-10-15-16-11(18-10)6-17-9-2-1-7(13)5-8(9)14/h1-2,5H,3-4,6H2
InChIKeyLAEPOQQJSHICHV-UHFFFAOYSA-N
XLogP3.74
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.56
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]phenol
CID 712393
2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 2288974
(2R)-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484411
2-[(2,5-dichlorophenoxy)methyl]-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110656023
2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 39416021
3,5-bis[(2,4-dichlorophenoxy)methyl]-1,2,4-oxadiazole
CID 2739092
2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
CID 39380749
2-(1,3-benzothiazol-2-yl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 135335745
2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39420176
2-(chloromethyl)-5-[(2-chloro-5-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 39371989
2-[(2-bromo-4-chlorophenoxy)methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 71880151
1-[3-chloro-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanone
CID 113389828

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole (CID 39442821) is 2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole is ClCCc1nnc(COc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is LAEPOQQJSHICHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2O2/c12-4-3-10-15-16-11(18-10)6-17-9-2-1-7(13)5-8(9)14/h1-2,5H,3-4,6H2.
What are the key properties of 2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 307.56 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 39442821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).