2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole

C23H22N4O2 — CID 22009865

IUPAC2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole
SMILESC(=C/c1nc(COc2ccccc2CCCn2cncn2)co1)\c1ccccc1
InChIInChI=1S/C23H22N4O2/c1-2-7-19(8-3-1)12-13-23-26-21(16-29-23)15-28-22-11-5-4-9-20(22)10-6-14-27-18-24-17-25-27/h1-5,7-9,11-13,16-18H,6,10,14-15H2/b13-12+
InChIKeyCPKYRZCDQYFKCS-OUKQBFOZSA-N
MW386.46 g/mol
LogP4.65
Rot. Bonds9

About 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole

2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 22009865) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole
PubChem CID22009865
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole
SMILESC(=C/c1nc(COc2ccccc2CCCn2cncn2)co1)\c1ccccc1
InChIInChI=1S/C23H22N4O2/c1-2-7-19(8-3-1)12-13-23-26-21(16-29-23)15-28-22-11-5-4-9-20(22)10-6-14-27-18-24-17-25-27/h1-5,7-9,11-13,16-18H,6,10,14-15H2/b13-12+
InChIKeyCPKYRZCDQYFKCS-OUKQBFOZSA-N
XLogP4.65
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole (CID 22009865) is 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole is C(=C/c1nc(COc2ccccc2CCCn2cncn2)co1)\c1ccccc1.
What is the InChIKey of 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is CPKYRZCDQYFKCS-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-2-7-19(8-3-1)12-13-23-26-21(16-29-23)15-28-22-11-5-4-9-20(22)10-6-14-27-18-24-17-25-27/h1-5,7-9,11-13,16-18H,6,10,14-15H2/b13-12+.
What are the key properties of 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 386.46 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]-4-[[2-[3-(1,2,4-triazol-1-yl)propyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 22009865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).