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

C24H23ClN4O2 — CID 175067150

IUPAC2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESClc1ccccc1C=Cc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
InChIInChI=1S/C24H23ClN4O2/c25-23-7-2-1-6-20(23)10-13-24-27-21(18-31-24)17-30-22-11-8-19(9-12-22)5-3-4-15-29-16-14-26-28-29/h1-2,6-14,16,18H,3-5,15,17H2
InChIKeyUUGWHORYESLVCS-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.69
Rot. Bonds10

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

2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 175067150) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID175067150
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESClc1ccccc1C=Cc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
InChIInChI=1S/C24H23ClN4O2/c25-23-7-2-1-6-20(23)10-13-24-27-21(18-31-24)17-30-22-11-8-19(9-12-22)5-3-4-15-29-16-14-26-28-29/h1-2,6-14,16,18H,3-5,15,17H2
InChIKeyUUGWHORYESLVCS-UHFFFAOYSA-N
XLogP5.69
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.69
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-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 175067150) is 2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is Clc1ccccc1C=Cc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is UUGWHORYESLVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c25-23-7-2-1-6-20(23)10-13-24-27-21(18-31-24)17-30-22-11-8-19(9-12-22)5-3-4-15-29-16-14-26-28-29/h1-2,6-14,16,18H,3-5,15,17H2.
What are the key properties of 2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 434.93 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 175067150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).