3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile

C18H24BNO4 — CID 170802046

About 3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile

3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile (PubChem CID 170802046) has the molecular formula C18H24BNO4 and a molecular weight of 329.21 g/mol. Its IUPAC name is 3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile
• PubChem CID: 170802046
• Molecular Formula: C18H24BNO4
• Molecular Weight: 329.21 g/mol
• Exact Mass: 329.18
• IUPAC Name: 3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile
• SMILES: CC1(C)OB(C(=Cc2ccc(OCCC#N)cc2)CO)OC1(C)C
• InChI: InChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)15(13-21)12-14-6-8-16(9-7-14)22-11-5-10-20/h6-9,12,21H,5,11,13H2,1-4H3
• InChIKey: NFFDCOQUVAYOTK-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 71.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.21
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile?

The IUPAC name of 3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile (CID 170802046) is 3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile.

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

The canonical SMILES for 3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile is CC1(C)OB(C(=Cc2ccc(OCCC#N)cc2)CO)OC1(C)C.

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

The InChIKey is NFFDCOQUVAYOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)15(13-21)12-14-6-8-16(9-7-14)22-11-5-10-20/h6-9,12,21H,5,11,13H2,1-4H3.

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

3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile has a molecular weight of 329.21 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile is sourced from PubChem (CID 170802046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).