[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate

C26H30BNO6 — CID 71658563

About [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate

[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate (PubChem CID 71658563) has the molecular formula C26H30BNO6 and a molecular weight of 463.34 g/mol. Its IUPAC name is [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate
• PubChem CID: 71658563
• Molecular Formula: C26H30BNO6
• Molecular Weight: 463.34 g/mol
• Exact Mass: 463.22
• IUPAC Name: [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate
• SMILES: COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1COC(=O)Nc1ccc(CO)c2ccccc12
• InChI: InChI=1S/C26H30BNO6/c1-25(2)26(3,4)34-27(33-25)19-12-10-18(23(14-19)31-5)16-32-24(30)28-22-13-11-17(15-29)20-8-6-7-9-21(20)22/h6-14,29H,15-16H2,1-5H3,(H,28,30)
• InChIKey: JGJVWEQTUSUVAL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.34
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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 [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate?

The IUPAC name of [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate (CID 71658563) is [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate.

What is the SMILES notation for [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate?

The canonical SMILES for [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1COC(=O)Nc1ccc(CO)c2ccccc12.

What is the InChIKey of [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate?

The InChIKey is JGJVWEQTUSUVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BNO6/c1-25(2)26(3,4)34-27(33-25)19-12-10-18(23(14-19)31-5)16-32-24(30)28-22-13-11-17(15-29)20-8-6-7-9-21(20)22/h6-14,29H,15-16H2,1-5H3,(H,28,30).

What are the key properties of [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate?

[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate has a molecular weight of 463.34 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate is sourced from PubChem (CID 71658563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).