5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine

C20H26BNO4 — CID 175852568

IUPAC5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine
SMILESCOCOc1cc(-c2ccc(C)nc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H26BNO4/c1-14-7-8-16(12-22-14)15-9-10-17(18(11-15)24-13-23-6)21-25-19(2,3)20(4,5)26-21/h7-12H,13H2,1-6H3
InChIKeyNSVNCAJZSKLQLK-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.34
Rot. Bonds5

About 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine

5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine (PubChem CID 175852568) has the molecular formula C20H26BNO4 and a molecular weight of 355.24 g/mol. Its IUPAC name is 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine.

Molecular Properties

Compound Name5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine
PubChem CID175852568
Molecular FormulaC20H26BNO4
Molecular Weight355.24 g/mol
Exact Mass355.20
IUPAC Name5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine
SMILESCOCOc1cc(-c2ccc(C)nc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H26BNO4/c1-14-7-8-16(12-22-14)15-9-10-17(18(11-15)24-13-23-6)21-25-19(2,3)20(4,5)26-21/h7-12H,13H2,1-6H3
InChIKeyNSVNCAJZSKLQLK-UHFFFAOYSA-N
XLogP3.34
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine?
The IUPAC name of 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine (CID 175852568) is 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine.
What is the SMILES notation for 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine?
The canonical SMILES for 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine is COCOc1cc(-c2ccc(C)nc2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine?
The InChIKey is NSVNCAJZSKLQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO4/c1-14-7-8-16(12-22-14)15-9-10-17(18(11-15)24-13-23-6)21-25-19(2,3)20(4,5)26-21/h7-12H,13H2,1-6H3.
What are the key properties of 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine?
5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine has a molecular weight of 355.24 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine is sourced from PubChem (CID 175852568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).