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

C26H28BClN2O4 — CID 170813499

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

benzyl N-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813499) has the molecular formula C26H28BClN2O4 and a molecular weight of 478.79 g/mol. Its IUPAC name is benzyl N-[3-(2-chloroquinolin-3-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-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170813499
• Molecular Formula: C26H28BClN2O4
• Molecular Weight: 478.79 g/mol
• Exact Mass: 478.18
• IUPAC Name: benzyl N-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC1(C)OB(C(=Cc2cc3ccccc3nc2Cl)CNC(=O)OCc2ccccc2)OC1(C)C
• InChI: InChI=1S/C26H28BClN2O4/c1-25(2)26(3,4)34-27(33-25)21(16-29-24(31)32-17-18-10-6-5-7-11-18)15-20-14-19-12-8-9-13-22(19)30-23(20)28/h5-15H,16-17H2,1-4H3,(H,29,31)
• InChIKey: WVXALLRINCKKTJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.79
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-chloroquinolin-3-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-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813499) is benzyl N-[3-(2-chloroquinolin-3-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-chloroquinolin-3-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-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cc3ccccc3nc2Cl)CNC(=O)OCc2ccccc2)OC1(C)C.

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

The InChIKey is WVXALLRINCKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BClN2O4/c1-25(2)26(3,4)34-27(33-25)21(16-29-24(31)32-17-18-10-6-5-7-11-18)15-20-14-19-12-8-9-13-22(19)30-23(20)28/h5-15H,16-17H2,1-4H3,(H,29,31).

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

benzyl N-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 478.79 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).