4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid

C28H25FN2O5 — CID 90714215

About 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid

4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid (PubChem CID 90714215) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid
• PubChem CID: 90714215
• Molecular Formula: C28H25FN2O5
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.17
• IUPAC Name: 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1COc1ccc(CONC(=CCC(=O)O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H25FN2O5/c1-19-26(30-28(36-19)22-5-3-2-4-6-22)18-34-24-13-7-20(8-14-24)17-35-31-25(15-16-27(32)33)21-9-11-23(29)12-10-21/h2-15,31H,16-18H2,1H3,(H,32,33)
• InChIKey: RGETYEMFFQAFIF-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 93.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid?

The IUPAC name of 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid (CID 90714215) is 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid.

What is the SMILES notation for 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid?

The canonical SMILES for 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid is Cc1oc(-c2ccccc2)nc1COc1ccc(CONC(=CCC(=O)O)c2ccc(F)cc2)cc1.

What is the InChIKey of 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid?

The InChIKey is RGETYEMFFQAFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-19-26(30-28(36-19)22-5-3-2-4-6-22)18-34-24-13-7-20(8-14-24)17-35-31-25(15-16-27(32)33)21-9-11-23(29)12-10-21/h2-15,31H,16-18H2,1H3,(H,32,33).

What are the key properties of 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid?

4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid has a molecular weight of 488.52 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]but-3-enoic acid is sourced from PubChem (CID 90714215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).