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

C24H24N4O2 — CID 22009756

IUPAC2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESC(=C/c1nc(COc2ccc(CCCCn3nccn3)cc2)co1)\c1ccccc1
InChIInChI=1S/C24H24N4O2/c1-2-6-20(7-3-1)11-14-24-27-22(19-30-24)18-29-23-12-9-21(10-13-23)8-4-5-17-28-25-15-16-26-28/h1-3,6-7,9-16,19H,4-5,8,17-18H2/b14-11+
InChIKeyNHLAISBHMBWXBK-SDNWHVSQSA-N
MW400.48 g/mol
LogP5.04
Rot. Bonds10

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

2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 22009756) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID22009756
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESC(=C/c1nc(COc2ccc(CCCCn3nccn3)cc2)co1)\c1ccccc1
InChIInChI=1S/C24H24N4O2/c1-2-6-20(7-3-1)11-14-24-27-22(19-30-24)18-29-23-12-9-21(10-13-23)8-4-5-17-28-25-15-16-26-28/h1-3,6-7,9-16,19H,4-5,8,17-18H2/b14-11+
InChIKeyNHLAISBHMBWXBK-SDNWHVSQSA-N
XLogP5.04
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 22009756) is 2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole is C(=C/c1nc(COc2ccc(CCCCn3nccn3)cc2)co1)\c1ccccc1.
What is the InChIKey of 2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is NHLAISBHMBWXBK-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-2-6-20(7-3-1)11-14-24-27-22(19-30-24)18-29-23-12-9-21(10-13-23)8-4-5-17-28-25-15-16-26-28/h1-3,6-7,9-16,19H,4-5,8,17-18H2/b14-11+.
What are the key properties of 2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 400.48 g/mol, XLogP of 5.04, 10 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-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 22009756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).