benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C28H32BNO4 — CID 170813457

About benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813457) has the molecular formula C28H32BNO4 and a molecular weight of 457.38 g/mol. Its IUPAC name is benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170813457
• Molecular Formula: C28H32BNO4
• Molecular Weight: 457.38 g/mol
• Exact Mass: 457.24
• IUPAC Name: benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: Cc1ccc2ccccc2c1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C28H32BNO4/c1-20-15-16-22-13-9-10-14-24(22)25(20)17-23(29-33-27(2,3)28(4,5)34-29)18-30-26(31)32-19-21-11-7-6-8-12-21/h6-17H,18-19H2,1-5H3,(H,30,31)
• InChIKey: ICHKPUJKGYBKES-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.38
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
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 benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813457) is benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

What is the SMILES notation for benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1ccc2ccccc2c1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is ICHKPUJKGYBKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BNO4/c1-20-15-16-22-13-9-10-14-24(22)25(20)17-23(29-33-27(2,3)28(4,5)34-29)18-30-26(31)32-19-21-11-7-6-8-12-21/h6-17H,18-19H2,1-5H3,(H,30,31).

What are the key properties of benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 457.38 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(2-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).