6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione

C17H16BNO4 — CID 50896242

IUPAC6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(-c3ccccc3)cc2)OC(=O)C1
InChIInChI=1S/C17H16BNO4/c1-19-11-16(20)22-18(23-17(21)12-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyUDYWFICXSOXCLZ-UHFFFAOYSA-N
MW309.13 g/mol
LogP1.08
Rot. Bonds2

About 6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 50896242) has the molecular formula C17H16BNO4 and a molecular weight of 309.13 g/mol. Its IUPAC name is 6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID50896242
Molecular FormulaC17H16BNO4
Molecular Weight309.13 g/mol
Exact Mass309.12
IUPAC Name6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(-c3ccccc3)cc2)OC(=O)C1
InChIInChI=1S/C17H16BNO4/c1-19-11-16(20)22-18(23-17(21)12-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyUDYWFICXSOXCLZ-UHFFFAOYSA-N
XLogP1.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione (CID 50896242) is 6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2ccc(-c3ccccc3)cc2)OC(=O)C1.
What is the InChIKey of 6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is UDYWFICXSOXCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BNO4/c1-19-11-16(20)22-18(23-17(21)12-19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 309.13 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-phenylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 50896242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).