2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H23BO2 — CID 46739037

IUPAC2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C19H23BO2/c1-18(2)19(3,4)22-20(21-18)17-12-8-11-16(14-17)13-15-9-6-5-7-10-15/h5-12,14H,13H2,1-4H3
InChIKeyVNZSTZMLJUPNQM-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.58
Rot. Bonds3

About 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 46739037) has the molecular formula C19H23BO2 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID46739037
Molecular FormulaC19H23BO2
Molecular Weight294.20 g/mol
Exact Mass294.18
IUPAC Name2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C19H23BO2/c1-18(2)19(3,4)22-20(21-18)17-12-8-11-16(14-17)13-15-9-6-5-7-10-15/h5-12,14H,13H2,1-4H3
InChIKeyVNZSTZMLJUPNQM-UHFFFAOYSA-N
XLogP3.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 46739037) is 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(Cc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VNZSTZMLJUPNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BO2/c1-18(2)19(3,4)22-20(21-18)17-12-8-11-16(14-17)13-15-9-6-5-7-10-15/h5-12,14H,13H2,1-4H3.
What are the key properties of 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 294.20 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 46739037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).