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

C22H19N3O3 — CID 127040971

IUPAC5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(/C=C/c3cc4ccccc4nc3OC)no2)cc1
InChIInChI=1S/C22H19N3O3/c1-26-18-10-7-15(8-11-18)13-21-24-20(25-28-21)12-9-17-14-16-5-3-4-6-19(16)23-22(17)27-2/h3-12,14H,13H2,1-2H3/b12-9+
InChIKeyXDMGYWYQPJCIHD-FMIVXFBMSA-N
MW373.41 g/mol
LogP4.40
Rot. Bonds6

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

5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole (PubChem CID 127040971) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole
PubChem CID127040971
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(/C=C/c3cc4ccccc4nc3OC)no2)cc1
InChIInChI=1S/C22H19N3O3/c1-26-18-10-7-15(8-11-18)13-21-24-20(25-28-21)12-9-17-14-16-5-3-4-6-19(16)23-22(17)27-2/h3-12,14H,13H2,1-2H3/b12-9+
InChIKeyXDMGYWYQPJCIHD-FMIVXFBMSA-N
XLogP4.40
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole (CID 127040971) is 5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole is COc1ccc(Cc2nc(/C=C/c3cc4ccccc4nc3OC)no2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole?
The InChIKey is XDMGYWYQPJCIHD-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-26-18-10-7-15(8-11-18)13-21-24-20(25-28-21)12-9-17-14-16-5-3-4-6-19(16)23-22(17)27-2/h3-12,14H,13H2,1-2H3/b12-9+.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole?
5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole has a molecular weight of 373.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-3-[(E)-2-(2-methoxyquinolin-3-yl)ethenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 127040971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).