benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C23H26BClFNO4 — CID 170812411

About benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812411) has the molecular formula C23H26BClFNO4 and a molecular weight of 445.73 g/mol. Its IUPAC name is benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170812411
• Molecular Formula: C23H26BClFNO4
• Molecular Weight: 445.73 g/mol
• Exact Mass: 445.16
• IUPAC Name: benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2c(F)cccc2Cl)CNC(=O)OCc2ccccc2)OC1(C)C
• InChI: InChI=1S/C23H26BClFNO4/c1-22(2)23(3,4)31-24(30-22)17(13-18-19(25)11-8-12-20(18)26)14-27-21(28)29-15-16-9-6-5-7-10-16/h5-13H,14-15H2,1-4H3,(H,27,28)
• InChIKey: PDNDZLADVAVPRF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.73
LogP ≤ 5	5.42
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-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The IUPAC name of benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812411) is benzyl N-[3-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2c(F)cccc2Cl)CNC(=O)OCc2ccccc2)OC1(C)C.

What is the InChIKey of benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The InChIKey is PDNDZLADVAVPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BClFNO4/c1-22(2)23(3,4)31-24(30-22)17(13-18-19(25)11-8-12-20(18)26)14-27-21(28)29-15-16-9-6-5-7-10-16/h5-13H,14-15H2,1-4H3,(H,27,28).

What are the key properties of benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

benzyl N-[3-(2-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 445.73 g/mol, XLogP of 5.42, 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-chloro-6-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).