3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole

C21H17N3O3 — CID 127040258

IUPAC3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole
SMILESCOc1nc2ccccc2cc1/C=C/c1noc(COc2ccccc2)n1
InChIInChI=1S/C21H17N3O3/c1-25-21-16(13-15-7-5-6-10-18(15)22-21)11-12-19-23-20(27-24-19)14-26-17-8-3-2-4-9-17/h2-13H,14H2,1H3/b12-11+
InChIKeyHVUSHAVUXGDBEF-VAWYXSNFSA-N
MW359.39 g/mol
LogP4.38
Rot. Bonds6

About 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole

3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole (PubChem CID 127040258) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole
PubChem CID127040258
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole
SMILESCOc1nc2ccccc2cc1/C=C/c1noc(COc2ccccc2)n1
InChIInChI=1S/C21H17N3O3/c1-25-21-16(13-15-7-5-6-10-18(15)22-21)11-12-19-23-20(27-24-19)14-26-17-8-3-2-4-9-17/h2-13H,14H2,1H3/b12-11+
InChIKeyHVUSHAVUXGDBEF-VAWYXSNFSA-N
XLogP4.38
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole (CID 127040258) is 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole is COc1nc2ccccc2cc1/C=C/c1noc(COc2ccccc2)n1.
What is the InChIKey of 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole?
The InChIKey is HVUSHAVUXGDBEF-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-25-21-16(13-15-7-5-6-10-18(15)22-21)11-12-19-23-20(27-24-19)14-26-17-8-3-2-4-9-17/h2-13H,14H2,1H3/b12-11+.
What are the key properties of 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole?
3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole has a molecular weight of 359.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-5-(phenoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127040258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).