2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H22BClO2 — CID 101495067

IUPAC2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C(\c2ccccc2)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C20H22BClO2/c1-19(2)20(3,4)24-21(23-19)14-18(15-8-6-5-7-9-15)16-10-12-17(22)13-11-16/h5-14H,1-4H3/b18-14+
InChIKeyXILHLAJXDYEXOF-NBVRZTHBSA-N
MW340.66 g/mol
LogP5.40
Rot. Bonds3

About 2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 101495067) has the molecular formula C20H22BClO2 and a molecular weight of 340.66 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID101495067
Molecular FormulaC20H22BClO2
Molecular Weight340.66 g/mol
Exact Mass340.14
IUPAC Name2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C(\c2ccccc2)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C20H22BClO2/c1-19(2)20(3,4)24-21(23-19)14-18(15-8-6-5-7-9-15)16-10-12-17(22)13-11-16/h5-14H,1-4H3/b18-14+
InChIKeyXILHLAJXDYEXOF-NBVRZTHBSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.66
LogP ≤ 55.40
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-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 101495067) is 2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C=C(\c2ccccc2)c2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XILHLAJXDYEXOF-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H22BClO2/c1-19(2)20(3,4)24-21(23-19)14-18(15-8-6-5-7-9-15)16-10-12-17(22)13-11-16/h5-14H,1-4H3/b18-14+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 340.66 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 101495067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).