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

C24H22F3NO5 — CID 10837705

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

ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate (PubChem CID 10837705) has the molecular formula C24H22F3NO5 and a molecular weight of 461.44 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
• PubChem CID: 10837705
• Molecular Formula: C24H22F3NO5
• Molecular Weight: 461.44 g/mol
• Exact Mass: 461.15
• IUPAC Name: ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
• SMILES: CCOC(=O)/C=C(\C)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1
• InChI: InChI=1S/C24H22F3NO5/c1-4-30-22(29)12-15(2)18-6-5-7-20(13-18)31-14-21-16(3)32-23(28-21)17-8-10-19(11-9-17)33-24(25,26)27/h5-13H,4,14H2,1-3H3/b15-12+
• InChIKey: OTIIORBUHNWDPO-NTCAYCPXSA-N
• XLogP: 6.09
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate (CID 10837705) is ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate.

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

The canonical SMILES for ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate is CCOC(=O)/C=C(\C)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1.

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

The InChIKey is OTIIORBUHNWDPO-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H22F3NO5/c1-4-30-22(29)12-15(2)18-6-5-7-20(13-18)31-14-21-16(3)32-23(28-21)17-8-10-19(11-9-17)33-24(25,26)27/h5-13H,4,14H2,1-3H3/b15-12+.

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

ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate has a molecular weight of 461.44 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate is sourced from PubChem (CID 10837705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).