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

C18H12ClF3N2O5 — CID 46630135

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
SMILESCOc1cc(-c2noc(COC(=O)c3cc(Cl)ccc3F)n2)ccc1OC(F)F
InChIInChI=1S/C18H12ClF3N2O5/c1-26-14-6-9(2-5-13(14)28-18(21)22)16-23-15(29-24-16)8-27-17(25)11-7-10(19)3-4-12(11)20/h2-7,18H,8H2,1H3
InChIKeyHJVHDZBMWUJIRK-UHFFFAOYSA-N
MW428.75 g/mol
LogP4.50
Rot. Bonds7

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

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate (PubChem CID 46630135) has the molecular formula C18H12ClF3N2O5 and a molecular weight of 428.75 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
PubChem CID46630135
Molecular FormulaC18H12ClF3N2O5
Molecular Weight428.75 g/mol
Exact Mass428.04
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
SMILESCOc1cc(-c2noc(COC(=O)c3cc(Cl)ccc3F)n2)ccc1OC(F)F
InChIInChI=1S/C18H12ClF3N2O5/c1-26-14-6-9(2-5-13(14)28-18(21)22)16-23-15(29-24-16)8-27-17(25)11-7-10(19)3-4-12(11)20/h2-7,18H,8H2,1H3
InChIKeyHJVHDZBMWUJIRK-UHFFFAOYSA-N
XLogP4.50
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.75
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[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 6-chloropyridine-3-carboxylate
CID 46810146
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
[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 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425780
[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-(furan-2-carbonylamino)benzoate
CID 46672288
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
(E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine
CID 78817364
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-2-yloxyacetate
CID 46810370

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate (CID 46630135) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate is COc1cc(-c2noc(COC(=O)c3cc(Cl)ccc3F)n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate?
The InChIKey is HJVHDZBMWUJIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O5/c1-26-14-6-9(2-5-13(14)28-18(21)22)16-23-15(29-24-16)8-27-17(25)11-7-10(19)3-4-12(11)20/h2-7,18H,8H2,1H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate has a molecular weight of 428.75 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 46630135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).