ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate

C25H24F3NO4 — CID 67744248

About ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate

ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate (PubChem CID 67744248) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
• PubChem CID: 67744248
• Molecular Formula: C25H24F3NO4
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.17
• IUPAC Name: ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
• SMILES: CCOC(=O)/C(C)=C(/C)c1cc(C)cc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C25H24F3NO4/c1-5-31-24(30)17(4)16(3)19-10-15(2)11-22(12-19)32-13-21-14-33-23(29-21)18-6-8-20(9-7-18)25(26,27)28/h6-12,14H,5,13H2,1-4H3/b17-16-
• InChIKey: MJLZCMXAHQIQPB-MSUUIHNZSA-N
• XLogP: 6.60
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate?

The IUPAC name of ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate (CID 67744248) is ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate.

What is the SMILES notation for ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate?

The canonical SMILES for ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate is CCOC(=O)/C(C)=C(/C)c1cc(C)cc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1.

What is the InChIKey of ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate?

The InChIKey is MJLZCMXAHQIQPB-MSUUIHNZSA-N. The full InChI is InChI=1S/C25H24F3NO4/c1-5-31-24(30)17(4)16(3)19-10-15(2)11-22(12-19)32-13-21-14-33-23(29-21)18-6-8-20(9-7-18)25(26,27)28/h6-12,14H,5,13H2,1-4H3/b17-16-.

What are the key properties of ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate?

ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate has a molecular weight of 459.46 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-2-methyl-3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate is sourced from PubChem (CID 67744248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).