5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one

C20H15BF2O3 — CID 163959140

IUPAC5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one
SMILESO=C1OB(c2cc(F)cc(F)c2)OC1(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C20H15BF2O3/c22-17-11-16(12-18(23)13-17)21-25-19(24)20(26-21,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1,3-5,7-13H,2,6H2
InChIKeySFYVQRNJOVTTMC-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.41
Rot. Bonds3

About 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one

5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one (PubChem CID 163959140) has the molecular formula C20H15BF2O3 and a molecular weight of 352.15 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one
PubChem CID163959140
Molecular FormulaC20H15BF2O3
Molecular Weight352.15 g/mol
Exact Mass352.11
IUPAC Name5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one
SMILESO=C1OB(c2cc(F)cc(F)c2)OC1(C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C20H15BF2O3/c22-17-11-16(12-18(23)13-17)21-25-19(24)20(26-21,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1,3-5,7-13H,2,6H2
InChIKeySFYVQRNJOVTTMC-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one (CID 163959140) is 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one is O=C1OB(c2cc(F)cc(F)c2)OC1(C1=CCCC=C1)c1ccccc1.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one?
The InChIKey is SFYVQRNJOVTTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BF2O3/c22-17-11-16(12-18(23)13-17)21-25-19(24)20(26-21,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1,3-5,7-13H,2,6H2.
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one?
5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one has a molecular weight of 352.15 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-2-(3,5-difluorophenyl)-5-phenyl-1,3,2-dioxaborolan-4-one is sourced from PubChem (CID 163959140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).