[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

C28H25FN2O5 — CID 42977670

About [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (PubChem CID 42977670) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
• PubChem CID: 42977670
• Molecular Formula: C28H25FN2O5
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.17
• IUPAC Name: [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
• SMILES: Cc1noc(C)c1COc1ccc(CC(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H25FN2O5/c1-18-25(19(2)36-31-18)17-34-24-14-8-20(9-15-24)16-26(32)35-27(21-6-4-3-5-7-21)28(33)30-23-12-10-22(29)11-13-23/h3-15,27H,16-17H2,1-2H3,(H,30,33)
• InChIKey: HHGUGLLQJKNXGS-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?

The IUPAC name of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (CID 42977670) is [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.

What is the SMILES notation for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?

The canonical SMILES for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is Cc1noc(C)c1COc1ccc(CC(=O)OC(C(=O)Nc2ccc(F)cc2)c2ccccc2)cc1.

What is the InChIKey of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?

The InChIKey is HHGUGLLQJKNXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-18-25(19(2)36-31-18)17-34-24-14-8-20(9-15-24)16-26(32)35-27(21-6-4-3-5-7-21)28(33)30-23-12-10-22(29)11-13-23/h3-15,27H,16-17H2,1-2H3,(H,30,33).

What are the key properties of [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate has a molecular weight of 488.52 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 42977670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).