[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

C30H19F4N3O3 — CID 23943878

About [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (PubChem CID 23943878) has the molecular formula C30H19F4N3O3 and a molecular weight of 545.49 g/mol. Its IUPAC name is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
• PubChem CID: 23943878
• Molecular Formula: C30H19F4N3O3
• Molecular Weight: 545.49 g/mol
• Exact Mass: 545.14
• IUPAC Name: [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
• SMILES: CC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C30H19F4N3O3/c1-16(29(38)37-28-24(33)20(31)15-21(32)25(28)34)40-30(39)19-12-13-22-23(14-19)36-27(18-10-6-3-7-11-18)26(35-22)17-8-4-2-5-9-17/h2-16H,1H3,(H,37,38)
• InChIKey: FHYJQGVYQVXDRF-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?

The IUPAC name of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (CID 23943878) is [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.

What is the SMILES notation for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?

The canonical SMILES for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is CC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1c(F)c(F)cc(F)c1F.

What is the InChIKey of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?

The InChIKey is FHYJQGVYQVXDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F4N3O3/c1-16(29(38)37-28-24(33)20(31)15-21(32)25(28)34)40-30(39)19-12-13-22-23(14-19)36-27(18-10-6-3-7-11-18)26(35-22)17-8-4-2-5-9-17/h2-16H,1H3,(H,37,38).

What are the key properties of [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?

[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate has a molecular weight of 545.49 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is sourced from PubChem (CID 23943878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).