1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate

C20H15N3O6 — CID 55487975

IUPAC1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate
SMILESCC(OC(=O)COc1ccc2ccc(=O)oc2c1)c1nc(-c2cccnc2)no1
InChIInChI=1S/C20H15N3O6/c1-12(20-22-19(23-29-20)14-3-2-8-21-10-14)27-18(25)11-26-15-6-4-13-5-7-17(24)28-16(13)9-15/h2-10,12H,11H2,1H3
InChIKeyXRTVLEBGIDHJBA-UHFFFAOYSA-N
MW393.36 g/mol
LogP2.92
Rot. Bonds6

About 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate (PubChem CID 55487975) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate
PubChem CID55487975
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate
SMILESCC(OC(=O)COc1ccc2ccc(=O)oc2c1)c1nc(-c2cccnc2)no1
InChIInChI=1S/C20H15N3O6/c1-12(20-22-19(23-29-20)14-3-2-8-21-10-14)27-18(25)11-26-15-6-4-13-5-7-17(24)28-16(13)9-15/h2-10,12H,11H2,1H3
InChIKeyXRTVLEBGIDHJBA-UHFFFAOYSA-N
XLogP2.92
TPSA117.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-acetylphenoxy)propanoate
CID 46545372
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(4-bromophenyl)acetate
CID 46548702
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2,4-dichlorophenyl)acetate
CID 55547011
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 5-methylfuran-2-carboxylate
CID 46544316
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 2-(4-bromophenoxy)acetate
CID 46538254
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2,2-diphenylacetate
CID 46688129
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 46544490
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46543933
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55562582
[(1S)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2,6-dimethoxybenzoate
CID 52562351
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl quinoline-2-carboxylate
CID 46688253
[(1R)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2-hydroxy-5-methylbenzoate
CID 52562250

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate?
The IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate (CID 55487975) is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate is CC(OC(=O)COc1ccc2ccc(=O)oc2c1)c1nc(-c2cccnc2)no1.
What is the InChIKey of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate?
The InChIKey is XRTVLEBGIDHJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c1-12(20-22-19(23-29-20)14-3-2-8-21-10-14)27-18(25)11-26-15-6-4-13-5-7-17(24)28-16(13)9-15/h2-10,12H,11H2,1H3.
What are the key properties of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate?
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate has a molecular weight of 393.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 55487975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).