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

C24H29BClNO5 — CID 170812721

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

benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170812721) has the molecular formula C24H29BClNO5 and a molecular weight of 457.76 g/mol. Its IUPAC name is benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170812721
• Molecular Formula: C24H29BClNO5
• Molecular Weight: 457.76 g/mol
• Exact Mass: 457.18
• IUPAC Name: benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: COc1cc(Cl)cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C24H29BClNO5/c1-23(2)24(3,4)32-25(31-23)19(11-18-12-20(26)14-21(13-18)29-5)15-27-22(28)30-16-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3,(H,27,28)
• InChIKey: KJXCEYHLBIMAQW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.76
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170812721) is benzyl N-[3-(3-chloro-5-methoxyphenyl)-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-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?

The canonical SMILES for benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1cc(Cl)cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)c1.

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

The InChIKey is KJXCEYHLBIMAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BClNO5/c1-23(2)24(3,4)32-25(31-23)19(11-18-12-20(26)14-21(13-18)29-5)15-27-22(28)30-16-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3,(H,27,28).

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

benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 457.76 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170812721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).