5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

C13H15ClN2O3 — CID 16779156

IUPAC5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CCl)n2)ccc1OC(C)C
InChIInChI=1S/C13H15ClN2O3/c1-8(2)18-10-5-4-9(6-11(10)17-3)13-15-12(7-14)19-16-13/h4-6,8H,7H2,1-3H3
InChIKeyOMZCIGVANNCPNA-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.27
Rot. Bonds5

About 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (PubChem CID 16779156) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
PubChem CID16779156
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CCl)n2)ccc1OC(C)C
InChIInChI=1S/C13H15ClN2O3/c1-8(2)18-10-5-4-9(6-11(10)17-3)13-15-12(7-14)19-16-13/h4-6,8H,7H2,1-3H3
InChIKeyOMZCIGVANNCPNA-UHFFFAOYSA-N
XLogP3.27
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.27
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-(chloromethyl)-3-(2-propan-2-yloxynaphthalen-1-yl)-1,2,4-oxadiazole
CID 54847026
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
5-(chloromethyl)-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
CID 145064896
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63345956
3-(3-chloro-4-propan-2-yloxyphenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 68771112
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (CID 16779156) is 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(CCl)n2)ccc1OC(C)C.
What is the InChIKey of 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The InChIKey is OMZCIGVANNCPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-8(2)18-10-5-4-9(6-11(10)17-3)13-15-12(7-14)19-16-13/h4-6,8H,7H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole has a molecular weight of 282.73 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16779156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).