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

C14H17ClN2O3 — CID 39416021

IUPAC2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1cc(C)ccc1OCc1nnc(CCCCl)o1
InChIInChI=1S/C14H17ClN2O3/c1-10-5-6-11(12(8-10)18-2)19-9-14-17-16-13(20-14)4-3-7-15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyJQVALARCWALXON-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.14
Rot. Bonds7

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

2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 39416021) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID39416021
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCOc1cc(C)ccc1OCc1nnc(CCCCl)o1
InChIInChI=1S/C14H17ClN2O3/c1-10-5-6-11(12(8-10)18-2)19-9-14-17-16-13(20-14)4-3-7-15/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyJQVALARCWALXON-UHFFFAOYSA-N
XLogP3.14
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.14
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

5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39363718
2-[(2-methoxy-4-methylphenoxy)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 110655620
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
2-(chloromethyl)-5-[(2-chloro-5-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 39371989
1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
CID 43348422
2-(2-chloroethyl)-5-[(2,6-dimethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39420176
2-(2-chloroethyl)-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 39442821
3-chloro-6-[(2-methoxy-4-methylphenoxy)methyl]pyridazine
CID 113421381
2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole
CID 62505329
2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 39382548
5-(4-chlorophenyl)-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole
CID 9354227
2-(3-chloropropyl)-5-[(3-ethoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 39416017

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole (CID 39416021) is 2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole is COc1cc(C)ccc1OCc1nnc(CCCCl)o1.
What is the InChIKey of 2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is JQVALARCWALXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-10-5-6-11(12(8-10)18-2)19-9-14-17-16-13(20-14)4-3-7-15/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 296.75 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-[(2-methoxy-4-methylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 39416021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).