2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate

C31H33F3N4O4 — CID 155672705

About 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate

2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate (PubChem CID 155672705) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate
• PubChem CID: 155672705
• Molecular Formula: C31H33F3N4O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate
• SMILES: C=Cc1ccc(C(F)(F)F)cc1-c1nc(COc2ccc(CCCCn3ccnc3CCOC(=O)N(C)C)cc2)co1
• InChI: InChI=1S/C31H33F3N4O4/c1-4-23-10-11-24(31(32,33)34)19-27(23)29-36-25(21-42-29)20-41-26-12-8-22(9-13-26)7-5-6-16-38-17-15-35-28(38)14-18-40-30(39)37(2)3/h4,8-13,15,17,19,21H,1,5-7,14,16,18,20H2,2-3H3
• InChIKey: JABAIIFPMDQYGB-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 82.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate?

The IUPAC name of 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate (CID 155672705) is 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate.

What is the SMILES notation for 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate?

The canonical SMILES for 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate is C=Cc1ccc(C(F)(F)F)cc1-c1nc(COc2ccc(CCCCn3ccnc3CCOC(=O)N(C)C)cc2)co1.

What is the InChIKey of 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate?

The InChIKey is JABAIIFPMDQYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c1-4-23-10-11-24(31(32,33)34)19-27(23)29-36-25(21-42-29)20-41-26-12-8-22(9-13-26)7-5-6-16-38-17-15-35-28(38)14-18-40-30(39)37(2)3/h4,8-13,15,17,19,21H,1,5-7,14,16,18,20H2,2-3H3.

What are the key properties of 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate?

2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate has a molecular weight of 582.62 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[[2-[2-ethenyl-5-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazol-2-yl]ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 155672705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).