2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one

C48H48Cl3F3N6O6 — CID 161134478

About 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one

2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one (PubChem CID 161134478) has the molecular formula C48H48Cl3F3N6O6 and a molecular weight of 968.30 g/mol. Its IUPAC name is 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one
• PubChem CID: 161134478
• Molecular Formula: C48H48Cl3F3N6O6
• Molecular Weight: 968.30 g/mol
• Exact Mass: 966.27
• IUPAC Name: 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one
• SMILES: C=C(C)COc1cc(-n2ncc(C)c(C)c2=O)c(F)cc1Cl.C=C(C)Cc1c(O)c(Cl)cc(F)c1-n1ncc(C)c(C)c1=O.Cc1cnn(-c2c(F)cc(Cl)c3c2CC(C)(C)O3)c(=O)c1C
• InChI: InChI=1S/3C16H16ClFN2O2/c1-8-7-19-20(15(21)9(8)2)13-10-6-16(3,4)22-14(10)11(17)5-12(13)18;1-9(2)8-22-15-6-14(13(18)5-12(15)17)20-16(21)11(4)10(3)7-19-20;1-8(2)5-11-14(13(18)6-12(17)15(11)21)20-16(22)10(4)9(3)7-19-20/h5,7H,6H2,1-4H3;5-7H,1,8H2,2-4H3;6-7,21H,1,5H2,2-4H3
• InChIKey: UMPPVZWFDIWERN-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 143.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.30
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one?

The IUPAC name of 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one (CID 161134478) is 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one.

What is the SMILES notation for 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one?

The canonical SMILES for 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one is C=C(C)COc1cc(-n2ncc(C)c(C)c2=O)c(F)cc1Cl.C=C(C)Cc1c(O)c(Cl)cc(F)c1-n1ncc(C)c(C)c1=O.Cc1cnn(-c2c(F)cc(Cl)c3c2CC(C)(C)O3)c(=O)c1C.

What is the InChIKey of 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one?

The InChIKey is UMPPVZWFDIWERN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H16ClFN2O2/c1-8-7-19-20(15(21)9(8)2)13-10-6-16(3,4)22-14(10)11(17)5-12(13)18;1-9(2)8-22-15-6-14(13(18)5-12(15)17)20-16(21)11(4)10(3)7-19-20;1-8(2)5-11-14(13(18)6-12(17)15(11)21)20-16(22)10(4)9(3)7-19-20/h5,7H,6H2,1-4H3;5-7H,1,8H2,2-4H3;6-7,21H,1,5H2,2-4H3.

What are the key properties of 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one?

2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one has a molecular weight of 968.30 g/mol, XLogP of 10.42, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-chloro-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,5-dimethylpyridazin-3-one;2-[4-chloro-6-fluoro-3-hydroxy-2-(2-methylprop-2-enyl)phenyl]-4,5-dimethylpyridazin-3-one;2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5-dimethylpyridazin-3-one is sourced from PubChem (CID 161134478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).