2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C17H22BNO4 — CID 132540336

IUPAC2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2ccc(C(C)(C)C)cc2)OC(=O)C1
InChIInChI=1S/C17H22BNO4/c1-17(2,3)14-7-5-13(6-8-14)9-10-18-22-15(20)11-19(4)12-16(21)23-18/h5-10H,11-12H2,1-4H3/b10-9+
InChIKeyYLQCLOUYAXGYLG-MDZDMXLPSA-N
MW315.18 g/mol
LogP2.06
Rot. Bonds2

About 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 132540336) has the molecular formula C17H22BNO4 and a molecular weight of 315.18 g/mol. Its IUPAC name is 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID132540336
Molecular FormulaC17H22BNO4
Molecular Weight315.18 g/mol
Exact Mass315.16
IUPAC Name2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2ccc(C(C)(C)C)cc2)OC(=O)C1
InChIInChI=1S/C17H22BNO4/c1-17(2,3)14-7-5-13(6-8-14)9-10-18-22-15(20)11-19(4)12-16(21)23-18/h5-10H,11-12H2,1-4H3/b10-9+
InChIKeyYLQCLOUYAXGYLG-MDZDMXLPSA-N
XLogP2.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Related Compounds

trans-2-Phenylvinylboronic acid MIDA ester
CID 71310633
6-Methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310892
2-Benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310673
2-(4-Ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310628
2-[1-(4-Fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 102112643
2-[1,1-Difluoro-2-(3-methylphenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740950
6-methyl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740951
2-(2,2-Difluoro-1-phenylethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740953
2-[1,1-Difluoro-2-(3-fluoro-4-methylphenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740958
2-[2,2-Difluoro-1-(3-methylphenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740964
2-[2,2-Difluoro-1-(4-fluorophenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740979
2-[1,1-Difluoro-2-(4-fluorophenyl)ethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740982

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 132540336) is 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(/C=C/c2ccc(C(C)(C)C)cc2)OC(=O)C1.
What is the InChIKey of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is YLQCLOUYAXGYLG-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H22BNO4/c1-17(2,3)14-7-5-13(6-8-14)9-10-18-22-15(20)11-19(4)12-16(21)23-18/h5-10H,11-12H2,1-4H3/b10-9+.
What are the key properties of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 315.18 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 132540336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).