dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate

C25H27BO4 — CID 162513629

IUPACdibenzyl [2-(oxolan-2-yl)phenyl]methyl borate
SMILESc1ccc(COB(OCc2ccccc2)OCc2ccccc2C2CCCO2)cc1
InChIInChI=1S/C25H27BO4/c1-3-10-21(11-4-1)18-28-26(29-19-22-12-5-2-6-13-22)30-20-23-14-7-8-15-24(23)25-16-9-17-27-25/h1-8,10-15,25H,9,16-20H2
InChIKeyDXMMBHDQYAGWEU-UHFFFAOYSA-N
MW402.30 g/mol
LogP5.47
Rot. Bonds10

About dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate

dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate (PubChem CID 162513629) has the molecular formula C25H27BO4 and a molecular weight of 402.30 g/mol. Its IUPAC name is dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate.

Molecular Properties

Compound Namedibenzyl [2-(oxolan-2-yl)phenyl]methyl borate
PubChem CID162513629
Molecular FormulaC25H27BO4
Molecular Weight402.30 g/mol
Exact Mass402.20
IUPAC Namedibenzyl [2-(oxolan-2-yl)phenyl]methyl borate
SMILESc1ccc(COB(OCc2ccccc2)OCc2ccccc2C2CCCO2)cc1
InChIInChI=1S/C25H27BO4/c1-3-10-21(11-4-1)18-28-26(29-19-22-12-5-2-6-13-22)30-20-23-14-7-8-15-24(23)25-16-9-17-27-25/h1-8,10-15,25H,9,16-20H2
InChIKeyDXMMBHDQYAGWEU-UHFFFAOYSA-N
XLogP5.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate?
The IUPAC name of dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate (CID 162513629) is dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate.
What is the SMILES notation for dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate?
The canonical SMILES for dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate is c1ccc(COB(OCc2ccccc2)OCc2ccccc2C2CCCO2)cc1.
What is the InChIKey of dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate?
The InChIKey is DXMMBHDQYAGWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BO4/c1-3-10-21(11-4-1)18-28-26(29-19-22-12-5-2-6-13-22)30-20-23-14-7-8-15-24(23)25-16-9-17-27-25/h1-8,10-15,25H,9,16-20H2.
What are the key properties of dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate?
dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate has a molecular weight of 402.30 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [2-(oxolan-2-yl)phenyl]methyl borate is sourced from PubChem (CID 162513629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).