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

C13H13BFNO4 — CID 162409758

IUPAC2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2ccc(F)cc2)OC(=O)C1
InChIInChI=1S/C13H13BFNO4/c1-16-8-12(17)19-14(20-13(18)9-16)7-6-10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3/b7-6+
InChIKeyRFKARGVXVPNWJB-VOTSOKGWSA-N
MW277.06 g/mol
LogP0.90
Rot. Bonds2

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

2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 162409758) has the molecular formula C13H13BFNO4 and a molecular weight of 277.06 g/mol. Its IUPAC name is 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID162409758
Molecular FormulaC13H13BFNO4
Molecular Weight277.06 g/mol
Exact Mass277.09
IUPAC Name2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(/C=C/c2ccc(F)cc2)OC(=O)C1
InChIInChI=1S/C13H13BFNO4/c1-16-8-12(17)19-14(20-13(18)9-16)7-6-10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3/b7-6+
InChIKeyRFKARGVXVPNWJB-VOTSOKGWSA-N
XLogP0.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 50.90
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-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Related Compounds

6-Methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 13600893
trans-2-Phenylvinylboronic acid MIDA ester
CID 71310633
6-Methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310892
3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
CID 71310656
2-Benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310673
2-(4-Fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 50896237
2-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
CID 71310576
2-(4-Ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310628
2-[2-(Bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 71310870
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 162409758) is 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(/C=C/c2ccc(F)cc2)OC(=O)C1.
What is the InChIKey of 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is RFKARGVXVPNWJB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13BFNO4/c1-16-8-12(17)19-14(20-13(18)9-16)7-6-10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3/b7-6+.
What are the key properties of 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 277.06 g/mol, XLogP of 0.90, 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-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 162409758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).