2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H21BCl2O3 — CID 156594430

IUPAC2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(COc3cc(Cl)cc(Cl)c3)c2)OC1(C)C
InChIInChI=1S/C19H21BCl2O3/c1-18(2)19(3,4)25-20(24-18)14-7-5-6-13(8-14)12-23-17-10-15(21)9-16(22)11-17/h5-11H,12H2,1-4H3
InChIKeyQZXRKASBRIFFKU-UHFFFAOYSA-N
MW379.09 g/mol
LogP4.87
Rot. Bonds4

About 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 156594430) has the molecular formula C19H21BCl2O3 and a molecular weight of 379.09 g/mol. Its IUPAC name is 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID156594430
Molecular FormulaC19H21BCl2O3
Molecular Weight379.09 g/mol
Exact Mass378.10
IUPAC Name2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(COc3cc(Cl)cc(Cl)c3)c2)OC1(C)C
InChIInChI=1S/C19H21BCl2O3/c1-18(2)19(3,4)25-20(24-18)14-7-5-6-13(8-14)12-23-17-10-15(21)9-16(22)11-17/h5-11H,12H2,1-4H3
InChIKeyQZXRKASBRIFFKU-UHFFFAOYSA-N
XLogP4.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254
4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
CID 112741628
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol
CID 112741649
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 156594430) is 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(COc3cc(Cl)cc(Cl)c3)c2)OC1(C)C.
What is the InChIKey of 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QZXRKASBRIFFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BCl2O3/c1-18(2)19(3,4)25-20(24-18)14-7-5-6-13(8-14)12-23-17-10-15(21)9-16(22)11-17/h5-11H,12H2,1-4H3.
What are the key properties of 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 379.09 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 156594430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).