tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate

C26H35BO6 — CID 145093485

About tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate (PubChem CID 145093485) has the molecular formula C26H35BO6 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate
• PubChem CID: 145093485
• Molecular Formula: C26H35BO6
• Molecular Weight: 454.37 g/mol
• Exact Mass: 454.25
• IUPAC Name: tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate
• SMILES: COc1cc(COc2ccccc2CC(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C26H35BO6/c1-24(2,3)31-23(28)15-19-11-9-10-12-22(19)30-17-18-13-20(16-21(14-18)29-8)27-32-25(4,5)26(6,7)33-27/h9-14,16H,15,17H2,1-8H3
• InChIKey: DQZJHFCNUZRAEV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.37
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate?

The IUPAC name of tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate (CID 145093485) is tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate.

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

The canonical SMILES for tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate is COc1cc(COc2ccccc2CC(=O)OC(C)(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1.

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

The InChIKey is DQZJHFCNUZRAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BO6/c1-24(2,3)31-23(28)15-19-11-9-10-12-22(19)30-17-18-13-20(16-21(14-18)29-8)27-32-25(4,5)26(6,7)33-27/h9-14,16H,15,17H2,1-8H3.

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

tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate has a molecular weight of 454.37 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 145093485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).