2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H31B2ClO4 — CID 166452002

IUPAC2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(Cc2ccc(Cl)cc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C20H31B2ClO4/c1-17(2)18(3,4)25-21(24-17)16(13-14-9-11-15(23)12-10-14)22-26-19(5,6)20(7,8)27-22/h9-12,16H,13H2,1-8H3
InChIKeyDPCVERIETSMENQ-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.98
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 166452002) has the molecular formula C20H31B2ClO4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID166452002
Molecular FormulaC20H31B2ClO4
Molecular Weight392.54 g/mol
Exact Mass392.21
IUPAC Name2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(Cc2ccc(Cl)cc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C20H31B2ClO4/c1-17(2)18(3,4)25-21(24-17)16(13-14-9-11-15(23)12-10-14)22-26-19(5,6)20(7,8)27-22/h9-12,16H,13H2,1-8H3
InChIKeyDPCVERIETSMENQ-UHFFFAOYSA-N
XLogP4.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane
CID 122226691
2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139593259
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
2-[(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methoxy]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101409619
1-(4-chlorophenyl)-3-methylbutan-2-amine
CID 50986534
3-[2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102097086
N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine
CID 163488236
1-(4-chlorophenyl)propan-2-amine
CID 3127
[(2R)-1-(4-chlorophenyl)propan-2-yl]azanium
CID 6927062
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
2-(4-chlorophenyl)-1-(2,2-dimethylcyclopropyl)ethanol
CID 107003081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 166452002) is 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(Cc2ccc(Cl)cc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DPCVERIETSMENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31B2ClO4/c1-17(2)18(3,4)25-21(24-17)16(13-14-9-11-15(23)12-10-14)22-26-19(5,6)20(7,8)27-22/h9-12,16H,13H2,1-8H3.
What are the key properties of 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 392.54 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 166452002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).