2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H26BO4P — CID 162194609

IUPAC2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOP(C)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BO4P/c1-7-19-22(6,18)12-13-10-8-9-11-14(13)17-20-15(2,3)16(4,5)21-17/h8-11H,7,12H2,1-6H3
InChIKeyZQTUDBNLOHCVTF-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.43
Rot. Bonds5

About 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162194609) has the molecular formula C16H26BO4P and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162194609
Molecular FormulaC16H26BO4P
Molecular Weight324.17 g/mol
Exact Mass324.17
IUPAC Name2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOP(C)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BO4P/c1-7-19-22(6,18)12-13-10-8-9-11-14(13)17-20-15(2,3)16(4,5)21-17/h8-11H,7,12H2,1-6H3
InChIKeyZQTUDBNLOHCVTF-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162194609) is 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOP(C)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZQTUDBNLOHCVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BO4P/c1-7-19-22(6,18)12-13-10-8-9-11-14(13)17-20-15(2,3)16(4,5)21-17/h8-11H,7,12H2,1-6H3.
What are the key properties of 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 324.17 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162194609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).