tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate

C29H35BO5 — CID 11961363

About tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate

tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate (PubChem CID 11961363) has the molecular formula C29H35BO5 and a molecular weight of 474.41 g/mol. Its IUPAC name is tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
• PubChem CID: 11961363
• Molecular Formula: C29H35BO5
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.26
• IUPAC Name: tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
• SMILES: CC(C)(C)OC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cc1cccc2ccccc12
• InChI: InChI=1S/C29H35BO5/c1-27(2,3)33-26(31)19-32-25-16-15-23(30-34-28(4,5)29(6,7)35-30)18-22(25)17-21-13-10-12-20-11-8-9-14-24(20)21/h8-16,18H,17,19H2,1-7H3
• InChIKey: JVHYVFNCCKOLDX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate?

The IUPAC name of tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate (CID 11961363) is tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cc1cccc2ccccc12.

What is the InChIKey of tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate?

The InChIKey is JVHYVFNCCKOLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BO5/c1-27(2,3)33-26(31)19-32-25-16-15-23(30-34-28(4,5)29(6,7)35-30)18-22(25)17-21-13-10-12-20-11-8-9-14-24(20)21/h8-16,18H,17,19H2,1-7H3.

What are the key properties of tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate?

tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate has a molecular weight of 474.41 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate is sourced from PubChem (CID 11961363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).