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

C23H24BNO5 — CID 140925901

IUPAC[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
SMILES[C-]#[N+]c1ccc(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(COC(C)=O)c2)cc1
InChIInChI=1S/C23H24BNO5/c1-15(26)28-14-18-13-17(21(27)16-7-10-19(25-6)11-8-16)9-12-20(18)24-29-22(2,3)23(4,5)30-24/h7-13H,14H2,1-5H3
InChIKeyZWJSEIPYIKGMAL-UHFFFAOYSA-N
MW405.26 g/mol
LogP3.83
Rot. Bonds5

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

[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (PubChem CID 140925901) has the molecular formula C23H24BNO5 and a molecular weight of 405.26 g/mol. Its IUPAC name is [5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
PubChem CID140925901
Molecular FormulaC23H24BNO5
Molecular Weight405.26 g/mol
Exact Mass405.17
IUPAC Name[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
SMILES[C-]#[N+]c1ccc(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(COC(C)=O)c2)cc1
InChIInChI=1S/C23H24BNO5/c1-15(26)28-14-18-13-17(21(27)16-7-10-19(25-6)11-8-16)9-12-20(18)24-29-22(2,3)23(4,5)30-24/h7-13H,14H2,1-5H3
InChIKeyZWJSEIPYIKGMAL-UHFFFAOYSA-N
XLogP3.83
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-isocyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 168770762
[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 86222923
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123417021
2-[4-(4-isocyanophenyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171586084
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl acetate
CID 162387085
(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162386659
2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate
CID 66816837
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 75486926
methyl 4-(acetyloxymethyl)-3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142587802
(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 75487306

Frequently Asked Questions

What is the IUPAC name of [5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
The IUPAC name of [5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (CID 140925901) is [5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
The canonical SMILES for [5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is [C-]#[N+]c1ccc(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(COC(C)=O)c2)cc1.
What is the InChIKey of [5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
The InChIKey is ZWJSEIPYIKGMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BNO5/c1-15(26)28-14-18-13-17(21(27)16-7-10-19(25-6)11-8-16)9-12-20(18)24-29-22(2,3)23(4,5)30-24/h7-13H,14H2,1-5H3.
What are the key properties of [5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate has a molecular weight of 405.26 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 140925901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).