2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid

C27H36BNO4 — CID 71580206

About 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid

2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid (PubChem CID 71580206) has the molecular formula C27H36BNO4 and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid.

Molecular Properties

• Compound Name: 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
• PubChem CID: 71580206
• Molecular Formula: C27H36BNO4
• Molecular Weight: 449.40 g/mol
• Exact Mass: 449.27
• IUPAC Name: 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
• SMILES: CCC(CCCCB1OC(C)(C)C(C)(C)O1)(N=C(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C27H36BNO4/c1-6-27(24(30)31,19-13-14-20-28-32-25(2,3)26(4,5)33-28)29-23(21-15-9-7-10-16-21)22-17-11-8-12-18-22/h7-12,15-18H,6,13-14,19-20H2,1-5H3,(H,30,31)
• InChIKey: VBICIEGVHOPVHF-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.40
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?

The IUPAC name of 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid (CID 71580206) is 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid.

What is the SMILES notation for 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?

The canonical SMILES for 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid is CCC(CCCCB1OC(C)(C)C(C)(C)O1)(N=C(c1ccccc1)c1ccccc1)C(=O)O.

What is the InChIKey of 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?

The InChIKey is VBICIEGVHOPVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BNO4/c1-6-27(24(30)31,19-13-14-20-28-32-25(2,3)26(4,5)33-28)29-23(21-15-9-7-10-16-21)22-17-11-8-12-18-22/h7-12,15-18H,6,13-14,19-20H2,1-5H3,(H,30,31).

What are the key properties of 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid?

2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid has a molecular weight of 449.40 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzhydrylideneamino)-2-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid is sourced from PubChem (CID 71580206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).