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

C26H28BNO5 — CID 58034392

IUPAC2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESC=CC1(O)CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C26H28BNO5/c1-6-25(31)15-26(16-25,28-21(29)19-9-7-8-10-20(19)22(28)30)17-11-13-18(14-12-17)27-32-23(2,3)24(4,5)33-27/h6-14,31H,1,15-16H2,2-5H3
InChIKeyFWKHYYPCTOFYMV-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.19
Rot. Bonds4

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

2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione (PubChem CID 58034392) has the molecular formula C26H28BNO5 and a molecular weight of 445.32 g/mol. Its IUPAC name is 2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione
PubChem CID58034392
Molecular FormulaC26H28BNO5
Molecular Weight445.32 g/mol
Exact Mass445.21
IUPAC Name2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESC=CC1(O)CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C26H28BNO5/c1-6-25(31)15-26(16-25,28-21(29)19-9-7-8-10-20(19)22(28)30)17-11-13-18(14-12-17)27-32-23(2,3)24(4,5)33-27/h6-14,31H,1,15-16H2,2-5H3
InChIKeyFWKHYYPCTOFYMV-UHFFFAOYSA-N
XLogP3.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione (CID 58034392) is 2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione is C=CC1(O)CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
The InChIKey is FWKHYYPCTOFYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BNO5/c1-6-25(31)15-26(16-25,28-21(29)19-9-7-8-10-20(19)22(28)30)17-11-13-18(14-12-17)27-32-23(2,3)24(4,5)33-27/h6-14,31H,1,15-16H2,2-5H3.
What are the key properties of 2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 445.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethenyl-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).