2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

C25H32BNO4 — CID 140960804

About 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (PubChem CID 140960804) has the molecular formula C25H32BNO4 and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
• PubChem CID: 140960804
• Molecular Formula: C25H32BNO4
• Molecular Weight: 421.35 g/mol
• Exact Mass: 421.24
• IUPAC Name: 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
• SMILES: CC(C)(OCCN1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O)c1ccccc1
• InChI: InChI=1S/C25H32BNO4/c1-23(2,19-10-8-7-9-11-19)29-15-14-27-17-18-12-13-20(16-21(18)22(27)28)26-30-24(3,4)25(5,6)31-26/h7-13,16H,14-15,17H2,1-6H3
• InChIKey: PHOYYDADQGHFAK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.35
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (CID 140960804) is 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is CC(C)(OCCN1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1=O)c1ccccc1.

What is the InChIKey of 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?

The InChIKey is PHOYYDADQGHFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BNO4/c1-23(2,19-10-8-7-9-11-19)29-15-14-27-17-18-12-13-20(16-21(18)22(27)28)26-30-24(3,4)25(5,6)31-26/h7-13,16H,14-15,17H2,1-6H3.

What are the key properties of 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?

2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one has a molecular weight of 421.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 140960804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).