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

C17H17ClN2O2 — CID 54847487

IUPAC3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc2ccccc2c1-c1noc(CCl)n1
InChIInChI=1S/C17H17ClN2O2/c1-2-3-10-21-14-9-8-12-6-4-5-7-13(12)16(14)17-19-15(11-18)22-20-17/h4-9H,2-3,10-11H2,1H3
InChIKeyIJFOEMVNZXIYRY-UHFFFAOYSA-N
MW316.79 g/mol
LogP4.81
Rot. Bonds6

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

3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole (PubChem CID 54847487) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole
PubChem CID54847487
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole
SMILESCCCCOc1ccc2ccccc2c1-c1noc(CCl)n1
InChIInChI=1S/C17H17ClN2O2/c1-2-3-10-21-14-9-8-12-6-4-5-7-13(12)16(14)17-19-15(11-18)22-20-17/h4-9H,2-3,10-11H2,1H3
InChIKeyIJFOEMVNZXIYRY-UHFFFAOYSA-N
XLogP4.81
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-3-(2-ethoxynaphthalen-1-yl)-1,2,4-oxadiazole
CID 54847485
5-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole
CID 54847026
1-(chloromethyl)-2-heptoxynaphthalene
CID 43505662
1-(2-pentoxynaphthalen-1-yl)naphthalen-2-ol
CID 58560218
1,4-dibutoxynaphthalene
CID 22016411
1-butoxynaphthalene
CID 13262700
[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]-[1-[2-[[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazene
CID 102112802
(2-butoxynaphthalen-1-yl)-trifluoroboranuide
CID 63677253
1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene
CID 104648105
4-butoxy-2-(chloromethyl)quinoline
CID 63375315
2-(2-butoxynaphthalen-1-yl)acetate
CID 7037013
2-butyl-1-(2-butylnaphthalen-1-yl)naphthalene
CID 59129933

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole (CID 54847487) is 3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole is CCCCOc1ccc2ccccc2c1-c1noc(CCl)n1.
What is the InChIKey of 3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole?
The InChIKey is IJFOEMVNZXIYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-2-3-10-21-14-9-8-12-6-4-5-7-13(12)16(14)17-19-15(11-18)22-20-17/h4-9H,2-3,10-11H2,1H3.
What are the key properties of 3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole?
3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole has a molecular weight of 316.79 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxynaphthalen-1-yl)-5-(chloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 54847487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).