2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate

C30H32F3N5O4 — CID 142575754

About 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate

2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate (PubChem CID 142575754) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate
• PubChem CID: 142575754
• Molecular Formula: C30H32F3N5O4
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.24
• IUPAC Name: 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OCCc1cn(CCCCc2ccc(OCc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)cc2)nn1
• InChI: InChI=1S/C30H32F3N5O4/c1-37(2)29(39)40-18-16-25-19-38(36-35-25)17-4-3-5-22-8-13-27(14-9-22)41-20-26-21-42-28(34-26)15-10-23-6-11-24(12-7-23)30(31,32)33/h6-15,19,21H,3-5,16-18,20H2,1-2H3/b15-10+
• InChIKey: KAFFLPLBCQPLBX-XNTDXEJSSA-N
• XLogP: 6.30
• TPSA: 95.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate?

The IUPAC name of 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate (CID 142575754) is 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate.

What is the SMILES notation for 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate?

The canonical SMILES for 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate is CN(C)C(=O)OCCc1cn(CCCCc2ccc(OCc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)cc2)nn1.

What is the InChIKey of 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate?

The InChIKey is KAFFLPLBCQPLBX-XNTDXEJSSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-37(2)29(39)40-18-16-25-19-38(36-35-25)17-4-3-5-22-8-13-27(14-9-22)41-20-26-21-42-28(34-26)15-10-23-6-11-24(12-7-23)30(31,32)33/h6-15,19,21H,3-5,16-18,20H2,1-2H3/b15-10+.

What are the key properties of 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate?

2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate has a molecular weight of 583.61 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 142575754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).