2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H32BFO3 — CID 157232705

IUPAC2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCOCc1ccccc1-c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C24H32BFO3/c1-6-7-10-15-27-17-19-11-8-9-12-20(19)18-13-14-21(22(26)16-18)25-28-23(2,3)24(4,5)29-25/h8-9,11-14,16H,6-7,10,15,17H2,1-5H3
InChIKeyRSDRFHJAHLOICG-UHFFFAOYSA-N
MW398.33 g/mol
LogP5.50
Rot. Bonds8

About 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157232705) has the molecular formula C24H32BFO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157232705
Molecular FormulaC24H32BFO3
Molecular Weight398.33 g/mol
Exact Mass398.24
IUPAC Name2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCOCc1ccccc1-c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C24H32BFO3/c1-6-7-10-15-27-17-19-11-8-9-12-20(19)18-13-14-21(22(26)16-18)25-28-23(2,3)24(4,5)29-25/h8-9,11-14,16H,6-7,10,15,17H2,1-5H3
InChIKeyRSDRFHJAHLOICG-UHFFFAOYSA-N
XLogP5.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157232705) is 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCOCc1ccccc1-c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RSDRFHJAHLOICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BFO3/c1-6-7-10-15-27-17-19-11-8-9-12-20(19)18-13-14-21(22(26)16-18)25-28-23(2,3)24(4,5)29-25/h8-9,11-14,16H,6-7,10,15,17H2,1-5H3.
What are the key properties of 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 398.33 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-(pentoxymethyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157232705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).