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

C20H20BNO4 — CID 53406477

IUPAC2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione
SMILESCC1(C)COB(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)OC1
InChIInChI=1S/C20H20BNO4/c1-20(2)12-25-21(26-13-20)15-9-7-14(8-10-15)11-22-18(23)16-5-3-4-6-17(16)19(22)24/h3-10H,11-13H2,1-2H3
InChIKeyASUWHIZYHBPRAH-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.25
Rot. Bonds3

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

2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 53406477) has the molecular formula C20H20BNO4 and a molecular weight of 349.20 g/mol. Its IUPAC name is 2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione
PubChem CID53406477
Molecular FormulaC20H20BNO4
Molecular Weight349.20 g/mol
Exact Mass349.15
IUPAC Name2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione
SMILESCC1(C)COB(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)OC1
InChIInChI=1S/C20H20BNO4/c1-20(2)12-25-21(26-13-20)15-9-7-14(8-10-15)11-22-18(23)16-5-3-4-6-17(16)19(22)24/h3-10H,11-13H2,1-2H3
InChIKeyASUWHIZYHBPRAH-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.25
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-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione (CID 53406477) is 2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione is CC1(C)COB(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)OC1.
What is the InChIKey of 2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is ASUWHIZYHBPRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BNO4/c1-20(2)12-25-21(26-13-20)15-9-7-14(8-10-15)11-22-18(23)16-5-3-4-6-17(16)19(22)24/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 349.20 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 53406477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).