2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole

C14H17ClN2O3 — CID 39416017

IUPAC2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
SMILESCCOc1cccc(OCc2nnc(CCCCl)o2)c1
InChIInChI=1S/C14H17ClN2O3/c1-2-18-11-5-3-6-12(9-11)19-10-14-17-16-13(20-14)7-4-8-15/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyJBSKZHFZYYFDBT-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.22
Rot. Bonds8

About 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole

2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 39416017) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID39416017
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
SMILESCCOc1cccc(OCc2nnc(CCCCl)o2)c1
InChIInChI=1S/C14H17ClN2O3/c1-2-18-11-5-3-6-12(9-11)19-10-14-17-16-13(20-14)7-4-8-15/h3,5-6,9H,2,4,7-8,10H2,1H3
InChIKeyJBSKZHFZYYFDBT-UHFFFAOYSA-N
XLogP3.22
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(phenoxymethyl)-5-[6-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]hexyl]-1,3,4-oxadiazole
CID 11259075
2-[(3-ethoxyphenoxy)methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 110655825
2-[(3-chlorophenoxy)methyl]-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110655988
N-[3-[5-[(3-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 62229477
1-(5-chloropentoxy)-3-ethoxybenzene
CID 62338455
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 39356122
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-[(4-ethoxyphenoxy)methyl]-5-methyl-1,3,4-oxadiazole
CID 110655535
2-(chloromethyl)-5-[(2-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39367364
2-(3-chloropropyl)-5-(3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
CID 62919288
2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39420176

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole (CID 39416017) is 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole is CCOc1cccc(OCc2nnc(CCCCl)o2)c1.
What is the InChIKey of 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is JBSKZHFZYYFDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-2-18-11-5-3-6-12(9-11)19-10-14-17-16-13(20-14)7-4-8-15/h3,5-6,9H,2,4,7-8,10H2,1H3.
What are the key properties of 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 296.75 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 39416017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).