2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H33BO4 — CID 123632386

IUPAC2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCC(C)(C)c1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C24H33BO4/c1-22(2,17-26-7)19-10-8-18(9-11-19)16-27-21-14-12-20(13-15-21)25-28-23(3,4)24(5,6)29-25/h8-15H,16-17H2,1-7H3
InChIKeyJNYSQBXGPSCJGT-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.49
Rot. Bonds7

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

2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123632386) has the molecular formula C24H33BO4 and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123632386
Molecular FormulaC24H33BO4
Molecular Weight396.34 g/mol
Exact Mass396.25
IUPAC Name2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCC(C)(C)c1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C24H33BO4/c1-22(2,17-26-7)19-10-8-18(9-11-19)16-27-21-14-12-20(13-15-21)25-28-23(3,4)24(5,6)29-25/h8-15H,16-17H2,1-7H3
InChIKeyJNYSQBXGPSCJGT-UHFFFAOYSA-N
XLogP4.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123632386) is 2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCC(C)(C)c1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JNYSQBXGPSCJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BO4/c1-22(2,17-26-7)19-10-8-18(9-11-19)16-27-21-14-12-20(13-15-21)25-28-23(3,4)24(5,6)29-25/h8-15H,16-17H2,1-7H3.
What are the key properties of 2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 396.34 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-methoxy-2-methylpropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123632386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).