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

C23H28BNO3 — CID 140792052

IUPAC2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]C(C)(C)c1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C23H28BNO3/c1-21(2,25-7)18-10-8-17(9-11-18)16-26-20-14-12-19(13-15-20)24-27-22(3,4)23(5,6)28-24/h8-15H,16H2,1-6H3
InChIKeyYZEZYXPJUGRDLA-UHFFFAOYSA-N
MW377.29 g/mol
LogP4.72
Rot. Bonds5

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

2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140792052) has the molecular formula C23H28BNO3 and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140792052
Molecular FormulaC23H28BNO3
Molecular Weight377.29 g/mol
Exact Mass377.22
IUPAC Name2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]C(C)(C)c1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C23H28BNO3/c1-21(2,25-7)18-10-8-17(9-11-18)16-26-20-14-12-19(13-15-20)24-27-22(3,4)23(5,6)28-24/h8-15H,16H2,1-6H3
InChIKeyYZEZYXPJUGRDLA-UHFFFAOYSA-N
XLogP4.72
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140792052) is 2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]C(C)(C)c1ccc(COc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YZEZYXPJUGRDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BNO3/c1-21(2,25-7)18-10-8-17(9-11-18)16-26-20-14-12-19(13-15-20)24-27-22(3,4)23(5,6)28-24/h8-15H,16H2,1-6H3.
What are the key properties of 2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 377.29 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-isocyanopropan-2-yl)phenyl]methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140792052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).