3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid

C32H28F4N2O5 — CID 54292582

About 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid

3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid (PubChem CID 54292582) has the molecular formula C32H28F4N2O5 and a molecular weight of 596.58 g/mol. Its IUPAC name is 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid
• PubChem CID: 54292582
• Molecular Formula: C32H28F4N2O5
• Molecular Weight: 596.58 g/mol
• Exact Mass: 596.19
• IUPAC Name: 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid
• SMILES: C/C(CC(=O)c1ccc(C(F)(F)F)cc1)=N\C(Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O
• InChI: InChI=1S/C32H28F4N2O5/c1-19(17-29(39)22-5-9-24(10-6-22)32(34,35)36)37-28(31(40)41)18-21-3-13-26(14-4-21)42-16-15-27-20(2)43-30(38-27)23-7-11-25(33)12-8-23/h3-14,28H,15-18H2,1-2H3,(H,40,41)/b37-19+
• InChIKey: RYODBRGXZKBJMR-SAEPALGJSA-N
• XLogP: 7.16
• TPSA: 101.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid?

The IUPAC name of 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid (CID 54292582) is 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid?

The canonical SMILES for 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid is C/C(CC(=O)c1ccc(C(F)(F)F)cc1)=N\C(Cc1ccc(OCCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid?

The InChIKey is RYODBRGXZKBJMR-SAEPALGJSA-N. The full InChI is InChI=1S/C32H28F4N2O5/c1-19(17-29(39)22-5-9-24(10-6-22)32(34,35)36)37-28(31(40)41)18-21-3-13-26(14-4-21)42-16-15-27-20(2)43-30(38-27)23-7-11-25(33)12-8-23/h3-14,28H,15-18H2,1-2H3,(H,40,41)/b37-19+.

What are the key properties of 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid?

3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid has a molecular weight of 596.58 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-[[4-oxo-4-[4-(trifluoromethyl)phenyl]butan-2-ylidene]amino]propanoic acid is sourced from PubChem (CID 54292582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).