2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole

C13H15ClN2O4 — CID 39420176

IUPAC2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1cccc(OC)c1OCc1nnc(CCCl)o1
InChIInChI=1S/C13H15ClN2O4/c1-17-9-4-3-5-10(18-2)13(9)19-8-12-16-15-11(20-12)6-7-14/h3-5H,6-8H2,1-2H3
InChIKeyLWLDNTLVUFMOON-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.45
Rot. Bonds7

About 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole

2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 39420176) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID39420176
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1cccc(OC)c1OCc1nnc(CCCl)o1
InChIInChI=1S/C13H15ClN2O4/c1-17-9-4-3-5-10(18-2)13(9)19-8-12-16-15-11(20-12)6-7-14/h3-5H,6-8H2,1-2H3
InChIKeyLWLDNTLVUFMOON-UHFFFAOYSA-N
XLogP2.45
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-[(2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
CID 39380749
2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 39416021
2-[(4-tert-butylphenoxy)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39404103
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 39442821
2-chloro-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-thiadiazole
CID 80611058
2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39416017
2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39367364
2-(2-chloroethyl)-5-(2-methoxyethyl)-1,3,4-oxadiazole
CID 62588931
2-(2-chloroethyl)-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
CID 39356118
2-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62069714
[5-[(2,6-dimethoxyphenoxy)methyl]furan-2-yl]methanamine
CID 62451638
2-(4-chlorophenyl)-5-[(2,6-dimethoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 7695649

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole (CID 39420176) is 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole is COc1cccc(OC)c1OCc1nnc(CCCl)o1.
What is the InChIKey of 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is LWLDNTLVUFMOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-17-9-4-3-5-10(18-2)13(9)19-8-12-16-15-11(20-12)6-7-14/h3-5H,6-8H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 298.73 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 39420176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).