[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate

C17H18F2N2O7S — CID 55405507

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCOc1cc(-c2noc(COC(=O)CC3CCS(=O)(=O)C3)n2)ccc1OC(F)F
InChIInChI=1S/C17H18F2N2O7S/c1-25-13-7-11(2-3-12(13)27-17(18)19)16-20-14(28-21-16)8-26-15(22)6-10-4-5-29(23,24)9-10/h2-3,7,10,17H,4-6,8-9H2,1H3
InChIKeyZTDQQDGYKJUSJF-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.21
Rot. Bonds8

About [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 55405507) has the molecular formula C17H18F2N2O7S and a molecular weight of 432.40 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID55405507
Molecular FormulaC17H18F2N2O7S
Molecular Weight432.40 g/mol
Exact Mass432.08
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCOc1cc(-c2noc(COC(=O)CC3CCS(=O)(=O)C3)n2)ccc1OC(F)F
InChIInChI=1S/C17H18F2N2O7S/c1-25-13-7-11(2-3-12(13)27-17(18)19)16-20-14(28-21-16)8-26-15(22)6-10-4-5-29(23,24)9-10/h2-3,7,10,17H,4-6,8-9H2,1H3
InChIKeyZTDQQDGYKJUSJF-UHFFFAOYSA-N
XLogP2.21
TPSA117.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55445095
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-2-yloxyacetate
CID 46810370
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812332
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55365866
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426773
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate
CID 55364805
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 55365781
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate
CID 55366909
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 46810215

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate (CID 55405507) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate is COc1cc(-c2noc(COC(=O)CC3CCS(=O)(=O)C3)n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is ZTDQQDGYKJUSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O7S/c1-25-13-7-11(2-3-12(13)27-17(18)19)16-20-14(28-21-16)8-26-15(22)6-10-4-5-29(23,24)9-10/h2-3,7,10,17H,4-6,8-9H2,1H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 432.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 55405507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).