2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol

C21H27BO4 — CID 112741649

IUPAC2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol
SMILESCC1(C)OB(c2cccc(COc3ccccc3CCO)c2)OC1(C)C
InChIInChI=1S/C21H27BO4/c1-20(2)21(3,4)26-22(25-20)18-10-7-8-16(14-18)15-24-19-11-6-5-9-17(19)12-13-23/h5-11,14,23H,12-13,15H2,1-4H3
InChIKeyXYHBHXKGXTWOOV-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.10
Rot. Bonds6

About 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol

2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol (PubChem CID 112741649) has the molecular formula C21H27BO4 and a molecular weight of 354.26 g/mol. Its IUPAC name is 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol.

Molecular Properties

Compound Name2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol
PubChem CID112741649
Molecular FormulaC21H27BO4
Molecular Weight354.26 g/mol
Exact Mass354.20
IUPAC Name2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol
SMILESCC1(C)OB(c2cccc(COc3ccccc3CCO)c2)OC1(C)C
InChIInChI=1S/C21H27BO4/c1-20(2)21(3,4)26-22(25-20)18-10-7-8-16(14-18)15-24-19-11-6-5-9-17(19)12-13-23/h5-11,14,23H,12-13,15H2,1-4H3
InChIKeyXYHBHXKGXTWOOV-UHFFFAOYSA-N
XLogP3.10
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430
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
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712511
2-[2-[[4-(aminomethyl)phenyl]methoxy]phenyl]ethanol
CID 107712248
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
2-[2-[(4-amino-3-fluorophenyl)methoxy]phenyl]ethanol
CID 107712163
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate
CID 145093485
2-[2-[[2-(methylamino)-4-pyridinyl]methoxy]phenyl]ethanol
CID 107714081
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107712654

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol?
The IUPAC name of 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol (CID 112741649) is 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol.
What is the SMILES notation for 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol?
The canonical SMILES for 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol is CC1(C)OB(c2cccc(COc3ccccc3CCO)c2)OC1(C)C.
What is the InChIKey of 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol?
The InChIKey is XYHBHXKGXTWOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BO4/c1-20(2)21(3,4)26-22(25-20)18-10-7-8-16(14-18)15-24-19-11-6-5-9-17(19)12-13-23/h5-11,14,23H,12-13,15H2,1-4H3.
What are the key properties of 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol?
2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol has a molecular weight of 354.26 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethanol is sourced from PubChem (CID 112741649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).