(Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide

C26H32BF2NO3 — CID 138976355

About (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide

(Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide (PubChem CID 138976355) has the molecular formula C26H32BF2NO3 and a molecular weight of 455.35 g/mol. Its IUPAC name is (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide.

Molecular Properties

• Compound Name: (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
• PubChem CID: 138976355
• Molecular Formula: C26H32BF2NO3
• Molecular Weight: 455.35 g/mol
• Exact Mass: 455.24
• IUPAC Name: (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
• SMILES: C/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H32BF2NO3/c1-19(26(28,29)23(31)30-18-12-15-20-13-8-6-9-14-20)22(21-16-10-7-11-17-21)27-32-24(2,3)25(4,5)33-27/h6-11,13-14,16-17H,12,15,18H2,1-5H3,(H,30,31)/b22-19+
• InChIKey: MHZLLCWVBCKYBM-ZBJSNUHESA-N
• XLogP: 5.48
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.35
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide?

The IUPAC name of (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide (CID 138976355) is (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide.

What is the SMILES notation for (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide?

The canonical SMILES for (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide is C/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)NCCCc1ccccc1.

What is the InChIKey of (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide?

The InChIKey is MHZLLCWVBCKYBM-ZBJSNUHESA-N. The full InChI is InChI=1S/C26H32BF2NO3/c1-19(26(28,29)23(31)30-18-12-15-20-13-8-6-9-14-20)22(21-16-10-7-11-17-21)27-32-24(2,3)25(4,5)33-27/h6-11,13-14,16-17H,12,15,18H2,1-5H3,(H,30,31)/b22-19+.

What are the key properties of (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide?

(Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide has a molecular weight of 455.35 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide is sourced from PubChem (CID 138976355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).