2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane

C26H26BNO5 — CID 59420313

IUPAC2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(Oc2ccc(B3OCC(c4ccccc4)O3)c(COC(C)OCC)c2)cc1
InChIInChI=1S/C26H26BNO5/c1-4-29-19(2)30-17-21-16-24(32-23-12-10-22(28-3)11-13-23)14-15-25(21)27-31-18-26(33-27)20-8-6-5-7-9-20/h5-16,19,26H,4,17-18H2,1-2H3
InChIKeyAZYAAXSMRSRYKS-UHFFFAOYSA-N
MW443.31 g/mol
LogP5.41
Rot. Bonds9

About 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane

2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane (PubChem CID 59420313) has the molecular formula C26H26BNO5 and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane
PubChem CID59420313
Molecular FormulaC26H26BNO5
Molecular Weight443.31 g/mol
Exact Mass443.19
IUPAC Name2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1ccc(Oc2ccc(B3OCC(c4ccccc4)O3)c(COC(C)OCC)c2)cc1
InChIInChI=1S/C26H26BNO5/c1-4-29-19(2)30-17-21-16-24(32-23-12-10-22(28-3)11-13-23)14-15-25(21)27-31-18-26(33-27)20-8-6-5-7-9-20/h5-16,19,26H,4,17-18H2,1-2H3
InChIKeyAZYAAXSMRSRYKS-UHFFFAOYSA-N
XLogP5.41
TPSA50.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane (CID 59420313) is 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane is [C-]#[N+]c1ccc(Oc2ccc(B3OCC(c4ccccc4)O3)c(COC(C)OCC)c2)cc1.
What is the InChIKey of 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane?
The InChIKey is AZYAAXSMRSRYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BNO5/c1-4-29-19(2)30-17-21-16-24(32-23-12-10-22(28-3)11-13-23)14-15-25(21)27-31-18-26(33-27)20-8-6-5-7-9-20/h5-16,19,26H,4,17-18H2,1-2H3.
What are the key properties of 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane?
2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane has a molecular weight of 443.31 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethoxyethoxymethyl)-4-(4-isocyanophenoxy)phenyl]-4-phenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 59420313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).