4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane

C22H29BO3 — CID 123347336

IUPAC4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC(C)c1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C22H29BO3/c1-16(2)18-9-7-17(8-10-18)15-24-20-13-11-19(12-14-20)23-25-21(3,4)22(5,6)26-23/h7-14,16H,15H2,1-6H3
InChIKeyCEEZVGFPTOEVLA-UHFFFAOYSA-N
MW352.28 g/mol
LogP4.69
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 123347336) has the molecular formula C22H29BO3 and a molecular weight of 352.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID123347336
Molecular FormulaC22H29BO3
Molecular Weight352.28 g/mol
Exact Mass352.22
IUPAC Name4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC(C)c1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C22H29BO3/c1-16(2)18-9-7-17(8-10-18)15-24-20-13-11-19(12-14-20)23-25-21(3,4)22(5,6)26-23/h7-14,16H,15H2,1-6H3
InChIKeyCEEZVGFPTOEVLA-UHFFFAOYSA-N
XLogP4.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane (CID 123347336) is 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane is CC(C)c1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is CEEZVGFPTOEVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BO3/c1-16(2)18-9-7-17(8-10-18)15-24-20-13-11-19(12-14-20)23-25-21(3,4)22(5,6)26-23/h7-14,16H,15H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 352.28 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 123347336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).