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

C31H36F3NO4 — CID 10650178

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

ethyl (Z)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enoate (PubChem CID 10650178) has the molecular formula C31H36F3NO4 and a molecular weight of 543.63 g/mol. Its IUPAC name is ethyl (Z)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enoate
• PubChem CID: 10650178
• Molecular Formula: C31H36F3NO4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: ethyl (Z)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enoate
• SMILES: CCCCCCCC/C(=C/C(=O)OCC)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
• InChI: InChI=1S/C31H36F3NO4/c1-4-6-7-8-9-10-12-25(20-29(36)37-5-2)24-13-11-14-27(19-24)38-21-28-22(3)39-30(35-28)23-15-17-26(18-16-23)31(32,33)34/h11,13-20H,4-10,12,21H2,1-3H3/b25-20-
• InChIKey: IKXUORPGXHBVOA-QQTULTPQSA-N
• XLogP: 8.94
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (Z)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enoate (CID 10650178) is ethyl (Z)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enoate.

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

The canonical SMILES for ethyl (Z)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enoate is CCCCCCCC/C(=C/C(=O)OCC)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1.

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

The InChIKey is IKXUORPGXHBVOA-QQTULTPQSA-N. The full InChI is InChI=1S/C31H36F3NO4/c1-4-6-7-8-9-10-12-25(20-29(36)37-5-2)24-13-11-14-27(19-24)38-21-28-22(3)39-30(35-28)23-15-17-26(18-16-23)31(32,33)34/h11,13-20H,4-10,12,21H2,1-3H3/b25-20-.

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

ethyl (Z)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enoate has a molecular weight of 543.63 g/mol, XLogP of 8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]undec-2-enoate is sourced from PubChem (CID 10650178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).