[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate

C17H13Cl2N3O4 — CID 16596052

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cnc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H13Cl2N3O4/c1-2-24-13-6-4-3-5-11(13)16-21-14(26-22-16)9-25-17(23)10-7-12(18)15(19)20-8-10/h3-8H,2,9H2,1H3
InChIKeyMTVZNNDISUOQNT-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.19
Rot. Bonds6

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate (PubChem CID 16596052) has the molecular formula C17H13Cl2N3O4 and a molecular weight of 394.21 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
PubChem CID16596052
Molecular FormulaC17H13Cl2N3O4
Molecular Weight394.21 g/mol
Exact Mass393.03
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cnc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H13Cl2N3O4/c1-2-24-13-6-4-3-5-11(13)16-21-14(26-22-16)9-25-17(23)10-7-12(18)15(19)20-8-10/h3-8H,2,9H2,1H3
InChIKeyMTVZNNDISUOQNT-UHFFFAOYSA-N
XLogP4.19
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16595713
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-chlorophenyl)sulfanylacetate
CID 41404824
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 46810215
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595707
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55561765
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
CID 55492426
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55494683
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16594554
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16597218

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate (CID 16596052) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate is CCOc1ccccc1-c1noc(COC(=O)c2cnc(Cl)c(Cl)c2)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate?
The InChIKey is MTVZNNDISUOQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4/c1-2-24-13-6-4-3-5-11(13)16-21-14(26-22-16)9-25-17(23)10-7-12(18)15(19)20-8-10/h3-8H,2,9H2,1H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate has a molecular weight of 394.21 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 16596052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).