[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate

C20H24BNO4 — CID 56776851

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate
SMILESCC1(C)OB(c2ccc(OC(=O)CNc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H24BNO4/c1-19(2)20(3,4)26-21(25-19)15-10-12-17(13-11-15)24-18(23)14-22-16-8-6-5-7-9-16/h5-13,22H,14H2,1-4H3
InChIKeyYCTKHXXLBXRANU-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.00
Rot. Bonds5

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

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate (PubChem CID 56776851) has the molecular formula C20H24BNO4 and a molecular weight of 353.23 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate
PubChem CID56776851
Molecular FormulaC20H24BNO4
Molecular Weight353.23 g/mol
Exact Mass353.18
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate
SMILESCC1(C)OB(c2ccc(OC(=O)CNc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H24BNO4/c1-19(2)20(3,4)26-21(25-19)15-10-12-17(13-11-15)24-18(23)14-22-16-8-6-5-7-9-16/h5-13,22H,14H2,1-4H3
InChIKeyYCTKHXXLBXRANU-UHFFFAOYSA-N
XLogP3.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]prop-2-enal
CID 174097636
[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid
CID 90157218
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
CID 66995569
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
N-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175122328
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
triphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]germane
CID 169031106
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
CID 20769580
tert-butyl 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958
4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane
CID 134686817
4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
CID 123303449

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate (CID 56776851) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate is CC1(C)OB(c2ccc(OC(=O)CNc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate?
The InChIKey is YCTKHXXLBXRANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO4/c1-19(2)20(3,4)26-21(25-19)15-10-12-17(13-11-15)24-18(23)14-22-16-8-6-5-7-9-16/h5-13,22H,14H2,1-4H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate has a molecular weight of 353.23 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate is sourced from PubChem (CID 56776851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).