2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one

C32H23BrF4N6O6 — CID 157329629

About 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one

2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one (PubChem CID 157329629) has the molecular formula C32H23BrF4N6O6 and a molecular weight of 743.47 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 157329629
• Molecular Formula: C32H23BrF4N6O6
• Molecular Weight: 743.47 g/mol
• Exact Mass: 742.08
• IUPAC Name: 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
• SMILES: O=C(CBr)c1ccccc1.O=C(Cn1ccc(-c2nnc(C(F)F)o2)cc1=O)c1ccccc1.O=c1cc(-c2nnc(C(F)F)o2)cc[nH]1
• InChI: InChI=1S/C16H11F2N3O3.C8H7BrO.C8H5F2N3O2/c17-14(18)16-20-19-15(24-16)11-6-7-21(13(23)8-11)9-12(22)10-4-2-1-3-5-10;9-6-8(10)7-4-2-1-3-5-7;9-6(10)8-13-12-7(15-8)4-1-2-11-5(14)3-4/h1-8,14H,9H2;1-5H,6H2;1-3,6H,(H,11,14)
• InChIKey: BFDCMNXMPHQJKG-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 166.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.47
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one (CID 157329629) is 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one is O=C(CBr)c1ccccc1.O=C(Cn1ccc(-c2nnc(C(F)F)o2)cc1=O)c1ccccc1.O=c1cc(-c2nnc(C(F)F)o2)cc[nH]1.

What is the InChIKey of 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one?

The InChIKey is BFDCMNXMPHQJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3.C8H7BrO.C8H5F2N3O2/c17-14(18)16-20-19-15(24-16)11-6-7-21(13(23)8-11)9-12(22)10-4-2-1-3-5-10;9-6-8(10)7-4-2-1-3-5-7;9-6(10)8-13-12-7(15-8)4-1-2-11-5(14)3-4/h1-8,14H,9H2;1-5H,6H2;1-3,6H,(H,11,14).

What are the key properties of 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one?

2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one has a molecular weight of 743.47 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 157329629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).