3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C31H38BNO4 — CID 140826477

IUPAC3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OC(C)(C)c2cc(-c3ncc(B4OC(C)(C)C(C)(C)O4)cc3OCCc3ccccc3)ccc21
InChIInChI=1S/C31H38BNO4/c1-28(2)24-15-14-22(18-25(24)29(3,4)35-28)27-26(34-17-16-21-12-10-9-11-13-21)19-23(20-33-27)32-36-30(5,6)31(7,8)37-32/h9-15,18-20H,16-17H2,1-8H3
InChIKeyYISVYIWRANAQEW-UHFFFAOYSA-N
MW499.46 g/mol
LogP6.17
Rot. Bonds6

About 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 140826477) has the molecular formula C31H38BNO4 and a molecular weight of 499.46 g/mol. Its IUPAC name is 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID140826477
Molecular FormulaC31H38BNO4
Molecular Weight499.46 g/mol
Exact Mass499.29
IUPAC Name3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OC(C)(C)c2cc(-c3ncc(B4OC(C)(C)C(C)(C)O4)cc3OCCc3ccccc3)ccc21
InChIInChI=1S/C31H38BNO4/c1-28(2)24-15-14-22(18-25(24)29(3,4)35-28)27-26(34-17-16-21-12-10-9-11-13-21)19-23(20-33-27)32-36-30(5,6)31(7,8)37-32/h9-15,18-20H,16-17H2,1-8H3
InChIKeyYISVYIWRANAQEW-UHFFFAOYSA-N
XLogP6.17
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 140826477) is 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OC(C)(C)c2cc(-c3ncc(B4OC(C)(C)C(C)(C)O4)cc3OCCc3ccccc3)ccc21.
What is the InChIKey of 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is YISVYIWRANAQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BNO4/c1-28(2)24-15-14-22(18-25(24)29(3,4)35-28)27-26(34-17-16-21-12-10-9-11-13-21)19-23(20-33-27)32-36-30(5,6)31(7,8)37-32/h9-15,18-20H,16-17H2,1-8H3.
What are the key properties of 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 499.46 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxy)-2-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 140826477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).