2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H21BCl2O2 — CID 57390251

About 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 57390251) has the molecular formula C20H21BCl2O2 and a molecular weight of 375.10 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 57390251
• Molecular Formula: C20H21BCl2O2
• Molecular Weight: 375.10 g/mol
• Exact Mass: 374.10
• IUPAC Name: 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(C=Cc3cc(Cl)cc(Cl)c3)cc2)OC1(C)C
• InChI: InChI=1S/C20H21BCl2O2/c1-19(2)20(3,4)25-21(24-19)16-9-7-14(8-10-16)5-6-15-11-17(22)13-18(23)12-15/h5-13H,1-4H3
• InChIKey: QQAGHMVHZOMHPO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.10
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 57390251) is 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C=Cc3cc(Cl)cc(Cl)c3)cc2)OC1(C)C.

What is the InChIKey of 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is QQAGHMVHZOMHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BCl2O2/c1-19(2)20(3,4)25-21(24-19)16-9-7-14(8-10-16)5-6-15-11-17(22)13-18(23)12-15/h5-13H,1-4H3.

What are the key properties of 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 375.10 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,5-dichlorophenyl)ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 57390251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).