2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione

C21H22BNO4 — CID 2773563

IUPAC2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione
SMILESCC1(C)OB(c2cccc(CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C
InChIInChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-9-7-8-14(12-15)13-23-18(24)16-10-5-6-11-17(16)19(23)25/h5-12H,13H2,1-4H3
InChIKeyVUVHVGXLUGUXHJ-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.78
Rot. Bonds3

About 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione

2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 2773563) has the molecular formula C21H22BNO4 and a molecular weight of 363.22 g/mol. Its IUPAC name is 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione
PubChem CID2773563
Molecular FormulaC21H22BNO4
Molecular Weight363.22 g/mol
Exact Mass363.16
IUPAC Name2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione
SMILESCC1(C)OB(c2cccc(CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C
InChIInChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-9-7-8-14(12-15)13-23-18(24)16-10-5-6-11-17(16)19(23)25/h5-12H,13H2,1-4H3
InChIKeyVUVHVGXLUGUXHJ-UHFFFAOYSA-N
XLogP2.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione (CID 2773563) is 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione is CC1(C)OB(c2cccc(CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C.
What is the InChIKey of 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is VUVHVGXLUGUXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)15-9-7-8-14(12-15)13-23-18(24)16-10-5-6-11-17(16)19(23)25/h5-12H,13H2,1-4H3.
What are the key properties of 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione?
2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 363.22 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 2773563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).