N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide

C33H47BClNO3 — CID 159530966

About N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide

N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide (PubChem CID 159530966) has the molecular formula C33H47BClNO3 and a molecular weight of 552.01 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide
• PubChem CID: 159530966
• Molecular Formula: C33H47BClNO3
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.33
• IUPAC Name: N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide
• SMILES: CC(C)(C)C(C)(CCCCB1OC(C)(C)C(C)(C)O1)C1CC(NC(=O)c2ccccc2)(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C33H47BClNO3/c1-29(2,3)32(8,20-12-13-21-34-38-30(4,5)31(6,7)39-34)26-22-33(23-26,25-16-18-27(35)19-17-25)36-28(37)24-14-10-9-11-15-24/h9-11,14-19,26H,12-13,20-23H2,1-8H3,(H,36,37)
• InChIKey: PQQSENCEIOILKI-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	8.69
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 N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide?

The IUPAC name of N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide (CID 159530966) is N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide.

What is the SMILES notation for N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide?

The canonical SMILES for N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide is CC(C)(C)C(C)(CCCCB1OC(C)(C)C(C)(C)O1)C1CC(NC(=O)c2ccccc2)(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide?

The InChIKey is PQQSENCEIOILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47BClNO3/c1-29(2,3)32(8,20-12-13-21-34-38-30(4,5)31(6,7)39-34)26-22-33(23-26,25-16-18-27(35)19-17-25)36-28(37)24-14-10-9-11-15-24/h9-11,14-19,26H,12-13,20-23H2,1-8H3,(H,36,37).

What are the key properties of N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide?

N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide has a molecular weight of 552.01 g/mol, XLogP of 8.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)-3-[2,2,3-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-3-yl]cyclobutyl]benzamide is sourced from PubChem (CID 159530966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).