[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate

C17H12ClF2N3O5 — CID 46810146

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
SMILESCOc1cc(-c2noc(COC(=O)c3ccc(Cl)nc3)n2)ccc1OC(F)F
InChIInChI=1S/C17H12ClF2N3O5/c1-25-12-6-9(2-4-11(12)27-17(19)20)15-22-14(28-23-15)8-26-16(24)10-3-5-13(18)21-7-10/h2-7,17H,8H2,1H3
InChIKeyOJYYLPJNVYKMCS-UHFFFAOYSA-N
MW411.75 g/mol
LogP3.75
Rot. Bonds7

About [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate (PubChem CID 46810146) has the molecular formula C17H12ClF2N3O5 and a molecular weight of 411.75 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
PubChem CID46810146
Molecular FormulaC17H12ClF2N3O5
Molecular Weight411.75 g/mol
Exact Mass411.04
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
SMILESCOc1cc(-c2noc(COC(=O)c3ccc(Cl)nc3)n2)ccc1OC(F)F
InChIInChI=1S/C17H12ClF2N3O5/c1-25-12-6-9(2-4-11(12)27-17(19)20)15-22-14(28-23-15)8-26-16(24)10-3-5-13(18)21-7-10/h2-7,17H,8H2,1H3
InChIKeyOJYYLPJNVYKMCS-UHFFFAOYSA-N
XLogP3.75
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.75
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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 4-ethylbenzoate
CID 46810301
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate
CID 46672288
[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 2-naphthalen-2-yloxyacetate
CID 46810370
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate
CID 55366909
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 55365781

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate (CID 46810146) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate is COc1cc(-c2noc(COC(=O)c3ccc(Cl)nc3)n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate?
The InChIKey is OJYYLPJNVYKMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O5/c1-25-12-6-9(2-4-11(12)27-17(19)20)15-22-14(28-23-15)8-26-16(24)10-3-5-13(18)21-7-10/h2-7,17H,8H2,1H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate has a molecular weight of 411.75 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 46810146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).