4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane

C22H29BO4 — CID 113249657

IUPAC4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC(OCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C22H29BO4/c1-17(18-9-7-6-8-10-18)24-15-16-25-20-13-11-19(12-14-20)23-26-21(2,3)22(4,5)27-23/h6-14,17H,15-16H2,1-5H3
InChIKeyALVJAQWWGJGEER-UHFFFAOYSA-N
MW368.28 g/mol
LogP4.14
Rot. Bonds7

About 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 113249657) has the molecular formula C22H29BO4 and a molecular weight of 368.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID113249657
Molecular FormulaC22H29BO4
Molecular Weight368.28 g/mol
Exact Mass368.22
IUPAC Name4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC(OCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C22H29BO4/c1-17(18-9-7-6-8-10-18)24-15-16-25-20-13-11-19(12-14-20)23-26-21(2,3)22(4,5)27-23/h6-14,17H,15-16H2,1-5H3
InChIKeyALVJAQWWGJGEER-UHFFFAOYSA-N
XLogP4.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane
CID 134686817
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl benzenesulfonate
CID 86661967
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
N-methyl-1-[4-[2-(1-phenylethoxy)ethoxy]phenyl]methanamine
CID 62444200
4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123347336
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-ol
CID 59217675
sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
CID 175190620
4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane
CID 138911295
2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249696
[4-[3-(1-phenylethoxy)propoxy]phenyl]methanamine
CID 43254276

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane (CID 113249657) is 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane is CC(OCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is ALVJAQWWGJGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO4/c1-17(18-9-7-6-8-10-18)24-15-16-25-20-13-11-19(12-14-20)23-26-21(2,3)22(4,5)27-23/h6-14,17H,15-16H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 368.28 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 113249657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).