2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione

C20H20BNO4 — CID 140637625

IUPAC2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCC(c1ccccc1)N1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C20H20BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3/b13-12+
InChIKeyFUYDILIHFDLRCO-OUKQBFOZSA-N
MW349.20 g/mol
LogP2.89
Rot. Bonds4

About 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione

2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 140637625) has the molecular formula C20H20BNO4 and a molecular weight of 349.20 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID140637625
Molecular FormulaC20H20BNO4
Molecular Weight349.20 g/mol
Exact Mass349.15
IUPAC Name2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCC(c1ccccc1)N1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C20H20BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3/b13-12+
InChIKeyFUYDILIHFDLRCO-OUKQBFOZSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione (CID 140637625) is 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione is CC(c1ccccc1)N1CC(=O)OB(/C=C/c2ccccc2)OC(=O)C1.
What is the InChIKey of 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is FUYDILIHFDLRCO-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H20BNO4/c1-16(18-10-6-3-7-11-18)22-14-19(23)25-21(26-20(24)15-22)13-12-17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3/b13-12+.
What are the key properties of 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione?
2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 349.20 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 140637625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).