N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide

C26H28BNO5 — CID 46232961

IUPACN-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide
SMILESCC1(C)OB(c2ccc(O)c(NC(=O)COc3ccc(-c4ccccc4)cc3)c2)OC1(C)C
InChIInChI=1S/C26H28BNO5/c1-25(2)26(3,4)33-27(32-25)20-12-15-23(29)22(16-20)28-24(30)17-31-21-13-10-19(11-14-21)18-8-6-5-7-9-18/h5-16,29H,17H2,1-4H3,(H,28,30)
InChIKeyRGBWPLFZSXJBAE-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.38
Rot. Bonds6

About N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide

N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide (PubChem CID 46232961) has the molecular formula C26H28BNO5 and a molecular weight of 445.32 g/mol. Its IUPAC name is N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide
PubChem CID46232961
Molecular FormulaC26H28BNO5
Molecular Weight445.32 g/mol
Exact Mass445.21
IUPAC NameN-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide
SMILESCC1(C)OB(c2ccc(O)c(NC(=O)COc3ccc(-c4ccccc4)cc3)c2)OC1(C)C
InChIInChI=1S/C26H28BNO5/c1-25(2)26(3,4)33-27(32-25)20-12-15-23(29)22(16-20)28-24(30)17-31-21-13-10-19(11-14-21)18-8-6-5-7-9-18/h5-16,29H,17H2,1-4H3,(H,28,30)
InChIKeyRGBWPLFZSXJBAE-UHFFFAOYSA-N
XLogP4.38
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide?
The IUPAC name of N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide (CID 46232961) is N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide.
What is the SMILES notation for N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide?
The canonical SMILES for N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide is CC1(C)OB(c2ccc(O)c(NC(=O)COc3ccc(-c4ccccc4)cc3)c2)OC1(C)C.
What is the InChIKey of N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide?
The InChIKey is RGBWPLFZSXJBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BNO5/c1-25(2)26(3,4)33-27(32-25)20-12-15-23(29)22(16-20)28-24(30)17-31-21-13-10-19(11-14-21)18-8-6-5-7-9-18/h5-16,29H,17H2,1-4H3,(H,28,30).
What are the key properties of N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide?
N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide has a molecular weight of 445.32 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide is sourced from PubChem (CID 46232961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).