2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane

C21H26BClO2 — CID 14527853

IUPAC2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane
SMILESCCCCCCc1ccc(C2COB(c3ccc(Cl)cc3)OC2)cc1
InChIInChI=1S/C21H26BClO2/c1-2-3-4-5-6-17-7-9-18(10-8-17)19-15-24-22(25-16-19)20-11-13-21(23)14-12-20/h7-14,19H,2-6,15-16H2,1H3
InChIKeyKXRWBADDLYHMBR-UHFFFAOYSA-N
MW356.70 g/mol
LogP4.99
Rot. Bonds7

About 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane

2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane (PubChem CID 14527853) has the molecular formula C21H26BClO2 and a molecular weight of 356.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane
PubChem CID14527853
Molecular FormulaC21H26BClO2
Molecular Weight356.70 g/mol
Exact Mass356.17
IUPAC Name2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane
SMILESCCCCCCc1ccc(C2COB(c3ccc(Cl)cc3)OC2)cc1
InChIInChI=1S/C21H26BClO2/c1-2-3-4-5-6-17-7-9-18(10-8-17)19-15-24-22(25-16-19)20-11-13-21(23)14-12-20/h7-14,19H,2-6,15-16H2,1H3
InChIKeyKXRWBADDLYHMBR-UHFFFAOYSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane 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

4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile
CID 14527861
1-chloro-4-[4-[2-[4-(4-nonylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54067509
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5-(4-heptylphenyl)-1,3,2-dioxaborinane
CID 102071947
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-(4-fluorocyclohexyl)-4-heptylbenzene
CID 22123877
2-heptyl-5-(4-octylphenyl)oxane
CID 21247893
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
2-(4-butylphenyl)-1,3,2-dioxaborinane
CID 146013904
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
1-chloro-4-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748650

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane (CID 14527853) is 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane is CCCCCCc1ccc(C2COB(c3ccc(Cl)cc3)OC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane?
The InChIKey is KXRWBADDLYHMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BClO2/c1-2-3-4-5-6-17-7-9-18(10-8-17)19-15-24-22(25-16-19)20-11-13-21(23)14-12-20/h7-14,19H,2-6,15-16H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane?
2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane has a molecular weight of 356.70 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane is sourced from PubChem (CID 14527853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).