2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane

C22H27BCl2O2 — CID 139617290

IUPAC2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
SMILESCCCCCCCC1COB(c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)OC1
InChIInChI=1S/C22H27BCl2O2/c1-2-3-4-5-6-7-17-15-26-23(27-16-17)20-10-8-18(9-11-20)19-12-21(24)14-22(25)13-19/h8-14,17H,2-7,15-16H2,1H3
InChIKeyVYGJHAJTQDOROK-UHFFFAOYSA-N
MW405.17 g/mol
LogP6.38
Rot. Bonds8

About 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane

2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane (PubChem CID 139617290) has the molecular formula C22H27BCl2O2 and a molecular weight of 405.17 g/mol. Its IUPAC name is 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
PubChem CID139617290
Molecular FormulaC22H27BCl2O2
Molecular Weight405.17 g/mol
Exact Mass404.15
IUPAC Name2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
SMILESCCCCCCCC1COB(c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)OC1
InChIInChI=1S/C22H27BCl2O2/c1-2-3-4-5-6-7-17-15-26-23(27-16-17)20-10-8-18(9-11-20)19-12-21(24)14-22(25)13-19/h8-14,17H,2-7,15-16H2,1H3
InChIKeyVYGJHAJTQDOROK-UHFFFAOYSA-N
XLogP6.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.17
LogP ≤ 56.38
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'}

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Related Compounds

5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
CID 139617364
2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437609
4-(5-decyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14549142
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117
5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborinane
CID 139617397
2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane
CID 14527853
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 67872069
4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437607
2-[2,3-difluoro-4-(4-nonoxyphenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
CID 102091653
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane?
The IUPAC name of 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane (CID 139617290) is 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane is CCCCCCCC1COB(c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)OC1.
What is the InChIKey of 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane?
The InChIKey is VYGJHAJTQDOROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BCl2O2/c1-2-3-4-5-6-7-17-15-26-23(27-16-17)20-10-8-18(9-11-20)19-12-21(24)14-22(25)13-19/h8-14,17H,2-7,15-16H2,1H3.
What are the key properties of 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane?
2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane has a molecular weight of 405.17 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane is sourced from PubChem (CID 139617290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).