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

C25H33BCl2O2 — CID 139617364

IUPAC5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
SMILESCCCCCCCCCCC1COB(c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)OC1
InChIInChI=1S/C25H33BCl2O2/c1-2-3-4-5-6-7-8-9-10-20-18-29-26(30-19-20)23-14-11-21(12-15-23)22-13-16-24(27)25(28)17-22/h11-17,20H,2-10,18-19H2,1H3
InChIKeyVONAZDCMBBOAES-UHFFFAOYSA-N
MW447.26 g/mol
LogP7.55
Rot. Bonds11

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

5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane (PubChem CID 139617364) has the molecular formula C25H33BCl2O2 and a molecular weight of 447.26 g/mol. Its IUPAC name is 5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
PubChem CID139617364
Molecular FormulaC25H33BCl2O2
Molecular Weight447.26 g/mol
Exact Mass446.20
IUPAC Name5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane
SMILESCCCCCCCCCCC1COB(c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)OC1
InChIInChI=1S/C25H33BCl2O2/c1-2-3-4-5-6-7-8-9-10-20-18-29-26(30-19-20)23-14-11-21(12-15-23)22-13-16-24(27)25(28)17-22/h11-17,20H,2-10,18-19H2,1H3
InChIKeyVONAZDCMBBOAES-UHFFFAOYSA-N
XLogP7.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.26
LogP ≤ 57.55
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

2-[4-(3,5-dichlorophenyl)phenyl]-5-heptyl-1,3,2-dioxaborinane
CID 139617290
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-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-ethoxy-1,3,2-dioxaborinane
CID 139617376
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117
[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
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599
2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane
CID 14527853
4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 138691001

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane?
The IUPAC name of 5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane (CID 139617364) is 5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane.
What is the SMILES notation for 5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane?
The canonical SMILES for 5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane is CCCCCCCCCCC1COB(c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)OC1.
What is the InChIKey of 5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane?
The InChIKey is VONAZDCMBBOAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BCl2O2/c1-2-3-4-5-6-7-8-9-10-20-18-29-26(30-19-20)23-14-11-21(12-15-23)22-13-16-24(27)25(28)17-22/h11-17,20H,2-10,18-19H2,1H3.
What are the key properties of 5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane?
5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane has a molecular weight of 447.26 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-(3,4-dichlorophenyl)phenyl]-1,3,2-dioxaborinane is sourced from PubChem (CID 139617364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).