6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane

C17H20BNO3 — CID 58861783

IUPAC6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(c2ccccc2Oc2ccccc2)OCC1
InChIInChI=1S/C17H20BNO3/c1-19-11-13-20-18(21-14-12-19)16-9-5-6-10-17(16)22-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKeyIZWUDQLOFNNRAI-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.15
Rot. Bonds3

About 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane

6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane (PubChem CID 58861783) has the molecular formula C17H20BNO3 and a molecular weight of 297.16 g/mol. Its IUPAC name is 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane
PubChem CID58861783
Molecular FormulaC17H20BNO3
Molecular Weight297.16 g/mol
Exact Mass297.15
IUPAC Name6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane
SMILESCN1CCOB(c2ccccc2Oc2ccccc2)OCC1
InChIInChI=1S/C17H20BNO3/c1-19-11-13-20-18(21-14-12-19)16-9-5-6-10-17(16)22-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
InChIKeyIZWUDQLOFNNRAI-UHFFFAOYSA-N
XLogP2.15
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.15
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 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane?
The IUPAC name of 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane (CID 58861783) is 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane?
The canonical SMILES for 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane is CN1CCOB(c2ccccc2Oc2ccccc2)OCC1.
What is the InChIKey of 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane?
The InChIKey is IZWUDQLOFNNRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO3/c1-19-11-13-20-18(21-14-12-19)16-9-5-6-10-17(16)22-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3.
What are the key properties of 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane?
6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane has a molecular weight of 297.16 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-phenoxyphenyl)-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 58861783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).