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

C19H15F2N3O8 — CID 55364805

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate
SMILESCOc1cc(-c2noc(COC(=O)COc3ccccc3[N+](=O)[O-])n2)ccc1OC(F)F
InChIInChI=1S/C19H15F2N3O8/c1-28-15-8-11(6-7-14(15)31-19(20)21)18-22-16(32-23-18)9-30-17(25)10-29-13-5-3-2-4-12(13)24(26)27/h2-8,19H,9-10H2,1H3
InChIKeyGSWWGADFMMNIIL-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.38
Rot. Bonds10

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

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate (PubChem CID 55364805) has the molecular formula C19H15F2N3O8 and a molecular weight of 451.34 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate
PubChem CID55364805
Molecular FormulaC19H15F2N3O8
Molecular Weight451.34 g/mol
Exact Mass451.08
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate
SMILESCOc1cc(-c2noc(COC(=O)COc3ccccc3[N+](=O)[O-])n2)ccc1OC(F)F
InChIInChI=1S/C19H15F2N3O8/c1-28-15-8-11(6-7-14(15)31-19(20)21)18-22-16(32-23-18)9-30-17(25)10-29-13-5-3-2-4-12(13)24(26)27/h2-8,19H,9-10H2,1H3
InChIKeyGSWWGADFMMNIIL-UHFFFAOYSA-N
XLogP3.38
TPSA136.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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 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-nitrofuran-2-carboxylate
CID 46810022
[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 4-ethylbenzoate
CID 46810301
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405507
[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 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426773
[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 5,6-dichloropyridine-3-carboxylate
CID 46810215
[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 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55445095

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate (CID 55364805) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate is COc1cc(-c2noc(COC(=O)COc3ccccc3[N+](=O)[O-])n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate?
The InChIKey is GSWWGADFMMNIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O8/c1-28-15-8-11(6-7-14(15)31-19(20)21)18-22-16(32-23-18)9-30-17(25)10-29-13-5-3-2-4-12(13)24(26)27/h2-8,19H,9-10H2,1H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate has a molecular weight of 451.34 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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-(2-nitrophenoxy)acetate is sourced from PubChem (CID 55364805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).