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

C19H18BNO4 — CID 99768911

IUPAC6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2ccc(-c3ccccc3)cc2)OC(=O)C1
InChIInChI=1S/C19H18BNO4/c1-21-13-18(22)24-20(25-19(23)14-21)12-11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3/b12-11+
InChIKeyGDCBRKXBDFJSIG-VAWYXSNFSA-N
MW335.17 g/mol
LogP2.43
Rot. Bonds3

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

6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 99768911) has the molecular formula C19H18BNO4 and a molecular weight of 335.17 g/mol. Its IUPAC name is 6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID99768911
Molecular FormulaC19H18BNO4
Molecular Weight335.17 g/mol
Exact Mass335.13
IUPAC Name6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2ccc(-c3ccccc3)cc2)OC(=O)C1
InChIInChI=1S/C19H18BNO4/c1-21-13-18(22)24-20(25-19(23)14-21)12-11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3/b12-11+
InChIKeyGDCBRKXBDFJSIG-VAWYXSNFSA-N
XLogP2.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

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
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
2-(1,1-Difluoro-2-phenylethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 141740985

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 99768911) is 6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(/C=C/c2ccc(-c3ccccc3)cc2)OC(=O)C1.
What is the InChIKey of 6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is GDCBRKXBDFJSIG-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H18BNO4/c1-21-13-18(22)24-20(25-19(23)14-21)12-11-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3/b12-11+.
What are the key properties of 6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 335.17 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(E)-2-(4-phenylphenyl)ethenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 99768911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).