N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

C18H26BNO5 — CID 170807823

About N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807823) has the molecular formula C18H26BNO5 and a molecular weight of 347.22 g/mol. Its IUPAC name is N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
• PubChem CID: 170807823
• Molecular Formula: C18H26BNO5
• Molecular Weight: 347.22 g/mol
• Exact Mass: 347.19
• IUPAC Name: N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
• SMILES: COc1cccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)c1O
• InChI: InChI=1S/C18H26BNO5/c1-12(21)20-11-14(19-24-17(2,3)18(4,5)25-19)10-13-8-7-9-15(23-6)16(13)22/h7-10,22H,11H2,1-6H3,(H,20,21)
• InChIKey: JVCWEDBDTDLEMT-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.22
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
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 N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?

The IUPAC name of N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170807823) is N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

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

The canonical SMILES for N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is COc1cccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)c1O.

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

The InChIKey is JVCWEDBDTDLEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO5/c1-12(21)20-11-14(19-24-17(2,3)18(4,5)25-19)10-13-8-7-9-15(23-6)16(13)22/h7-10,22H,11H2,1-6H3,(H,20,21).

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

N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 347.22 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).