5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride

C70H54ClF5N6O3 — CID 172946946

About 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride

5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride (PubChem CID 172946946) has the molecular formula C70H54ClF5N6O3 and a molecular weight of 1157.68 g/mol. Its IUPAC name is 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride.

Molecular Properties

• Compound Name: 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride
• PubChem CID: 172946946
• Molecular Formula: C70H54ClF5N6O3
• Molecular Weight: 1157.68 g/mol
• Exact Mass: 1156.39
• IUPAC Name: 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride
• SMILES: C#Cc1ccc(F)cc1.CCC(C)C(=O)Cl.CCC(C)c1nc(-c2ccc(C#Cc3ccc(F)cc3)cc2)no1.N/C(=N\O)c1ccc(C#Cc2ccc(F)cc2)cc1.[C-]#[N+]c1ccc(C#Cc2ccc(F)cc2)cc1.[C-]#[N+]c1ccc(F)cc1
• InChI: InChI=1S/C20H17FN2O.C15H11FN2O.C15H8FN.C8H5F.C7H4FN.C5H9ClO/c1-3-14(2)20-22-19(23-24-20)17-10-6-15(7-11-17)4-5-16-8-12-18(21)13-9-16;16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18-19;1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12;1-2-7-3-5-8(9)6-4-7;1-9-7-4-2-6(8)3-5-7;1-3-4(2)5(6)7/h6-14H,3H2,1-2H3;3-10,19H,(H2,17,18);4-11H;1,3-6H;2-5H;4H,3H2,1-2H3
• InChIKey: KUDPOFMAZQTLCS-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 123.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.68
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride?

The IUPAC name of 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride (CID 172946946) is 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride.

What is the SMILES notation for 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride?

The canonical SMILES for 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride is C#Cc1ccc(F)cc1.CCC(C)C(=O)Cl.CCC(C)c1nc(-c2ccc(C#Cc3ccc(F)cc3)cc2)no1.N/C(=N\O)c1ccc(C#Cc2ccc(F)cc2)cc1.[C-]#[N+]c1ccc(C#Cc2ccc(F)cc2)cc1.[C-]#[N+]c1ccc(F)cc1.

What is the InChIKey of 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride?

The InChIKey is KUDPOFMAZQTLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O.C15H11FN2O.C15H8FN.C8H5F.C7H4FN.C5H9ClO/c1-3-14(2)20-22-19(23-24-20)17-10-6-15(7-11-17)4-5-16-8-12-18(21)13-9-16;16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18-19;1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12;1-2-7-3-5-8(9)6-4-7;1-9-7-4-2-6(8)3-5-7;1-3-4(2)5(6)7/h6-14H,3H2,1-2H3;3-10,19H,(H2,17,18);4-11H;1,3-6H;2-5H;4H,3H2,1-2H3.

What are the key properties of 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride?

5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride has a molecular weight of 1157.68 g/mol, XLogP of 16.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride is sourced from PubChem (CID 172946946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).