2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C21H36BNO7 — CID 163375726

IUPAC2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOCCOCCOCCOCCOc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C21H36BNO7/c1-17-15-19(23-16-18(17)22-29-20(2,3)21(4,5)30-22)28-14-13-27-12-11-26-10-9-25-8-7-24-6/h15-16H,7-14H2,1-6H3
InChIKeyNHANGXMQTDHJES-UHFFFAOYSA-N
MW425.33 g/mol
LogP1.76
Rot. Bonds14

About 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 163375726) has the molecular formula C21H36BNO7 and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID163375726
Molecular FormulaC21H36BNO7
Molecular Weight425.33 g/mol
Exact Mass425.26
IUPAC Name2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOCCOCCOCCOCCOc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C21H36BNO7/c1-17-15-19(23-16-18(17)22-29-20(2,3)21(4,5)30-22)28-14-13-27-12-11-26-10-9-25-8-7-24-6/h15-16H,7-14H2,1-6H3
InChIKeyNHANGXMQTDHJES-UHFFFAOYSA-N
XLogP1.76
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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US10544120, Example 197
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CID 12012237
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16217714
(6-(2-Methoxyethoxy)pyridin-3-yl)methanamine
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2-Methoxy-4-methylpyridine
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2-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 17750166
2-Methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44754862
[2-(Propan-2-yloxy)pyridin-4-yl]methanamine
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6-(2-Methoxyethoxy)pyridine-3-carbonitrile
CID 24695049
6-Benzyloxypyridine-3-boronic acid
CID 17750216

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 163375726) is 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COCCOCCOCCOCCOc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is NHANGXMQTDHJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BNO7/c1-17-15-19(23-16-18(17)22-29-20(2,3)21(4,5)30-22)28-14-13-27-12-11-26-10-9-25-8-7-24-6/h15-16H,7-14H2,1-6H3.
What are the key properties of 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 425.33 g/mol, XLogP of 1.76, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 163375726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).