[1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid

C25H35BF2O4 — CID 67784502

IUPAC[1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid
SMILESCCCCCCCCCC1COC(C2=C(F)C(F)(B(O)O)C(c3ccccc3)C=C2)OC1
InChIInChI=1S/C25H35BF2O4/c1-2-3-4-5-6-7-9-12-19-17-31-24(32-18-19)21-15-16-22(20-13-10-8-11-14-20)25(28,23(21)27)26(29)30/h8,10-11,13-16,19,22,24,29-30H,2-7,9,12,17-18H2,1H3
InChIKeyYMXIVAGEFBHQRK-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.41
Rot. Bonds11

About [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid

[1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid (PubChem CID 67784502) has the molecular formula C25H35BF2O4 and a molecular weight of 448.36 g/mol. Its IUPAC name is [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid
PubChem CID67784502
Molecular FormulaC25H35BF2O4
Molecular Weight448.36 g/mol
Exact Mass448.26
IUPAC Name[1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid
SMILESCCCCCCCCCC1COC(C2=C(F)C(F)(B(O)O)C(c3ccccc3)C=C2)OC1
InChIInChI=1S/C25H35BF2O4/c1-2-3-4-5-6-7-9-12-19-17-31-24(32-18-19)21-15-16-22(20-13-10-8-11-14-20)25(28,23(21)27)26(29)30/h8,10-11,13-16,19,22,24,29-30H,2-7,9,12,17-18H2,1H3
InChIKeyYMXIVAGEFBHQRK-UHFFFAOYSA-N
XLogP5.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(6-bromohexyl)-2-phenyl-1,3-dioxane
CID 58676112
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
[2,3-difluoro-4-[4-(5-nonyl-1,3-dioxan-2-yl)phenyl]phenyl]boronic acid
CID 21477958
2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol
CID 54271131
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
2-[2-(difluoromethoxy)phenyl]-5-hexyl-1,3-dioxane
CID 19436106
2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine
CID 70366541

Frequently Asked Questions

What is the IUPAC name of [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid?
The IUPAC name of [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid (CID 67784502) is [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid.
What is the SMILES notation for [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid?
The canonical SMILES for [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid is CCCCCCCCCC1COC(C2=C(F)C(F)(B(O)O)C(c3ccccc3)C=C2)OC1.
What is the InChIKey of [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid?
The InChIKey is YMXIVAGEFBHQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BF2O4/c1-2-3-4-5-6-7-9-12-19-17-31-24(32-18-19)21-15-16-22(20-13-10-8-11-14-20)25(28,23(21)27)26(29)30/h8,10-11,13-16,19,22,24,29-30H,2-7,9,12,17-18H2,1H3.
What are the key properties of [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid?
[1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid has a molecular weight of 448.36 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-difluoro-3-(5-nonyl-1,3-dioxan-2-yl)-6-phenylcyclohexa-2,4-dien-1-yl]boronic acid is sourced from PubChem (CID 67784502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).