5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole

C15H13ClN2O2 — CID 54847485

IUPAC5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole
SMILESCCOc1ccc2ccccc2c1-c1noc(CCl)n1
InChIInChI=1S/C15H13ClN2O2/c1-2-19-12-8-7-10-5-3-4-6-11(10)14(12)15-17-13(9-16)20-18-15/h3-8H,2,9H2,1H3
InChIKeyWVAPFIFHWJEVHU-UHFFFAOYSA-N
MW288.73 g/mol
LogP4.03
Rot. Bonds4

About 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole (PubChem CID 54847485) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole
PubChem CID54847485
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole
SMILESCCOc1ccc2ccccc2c1-c1noc(CCl)n1
InChIInChI=1S/C15H13ClN2O2/c1-2-19-12-8-7-10-5-3-4-6-11(10)14(12)15-17-13(9-16)20-18-15/h3-8H,2,9H2,1H3
InChIKeyWVAPFIFHWJEVHU-UHFFFAOYSA-N
XLogP4.03
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.03
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

3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole
CID 54847487
5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole
CID 54847026
5-(chloromethyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 97057636
[5-(2-ethoxynaphthalen-1-yl)-4-methyl-1,3-thiazol-2-yl]hydrazine
CID 94775107
5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17380532
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 115279651
(1S)-1-(2-ethoxynaphthalen-1-yl)ethanol
CID 95420561
5-(chloromethyl)-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
CID 145064896
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
trimethyl-[1-(2-trimethylsilyloxynaphthalen-1-yl)naphthalen-2-yl]oxysilane
CID 53486788
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 115279659
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 115534463

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole (CID 54847485) is 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole is CCOc1ccc2ccccc2c1-c1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole?
The InChIKey is WVAPFIFHWJEVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-2-19-12-8-7-10-5-3-4-6-11(10)14(12)15-17-13(9-16)20-18-15/h3-8H,2,9H2,1H3.
What are the key properties of 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole has a molecular weight of 288.73 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 54847485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).