2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C21H28BNO4 — CID 176548481

IUPAC2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCc1ccccc1
InChIInChI=1S/C21H28BNO4/c1-6-12-24-18-13-17(22-26-20(2,3)21(4,5)27-22)14-23-19(18)25-15-16-10-8-7-9-11-16/h7-11,13-14H,6,12,15H2,1-5H3
InChIKeyUIJNVEHQLCTLMU-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.75
Rot. Bonds7

About 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 176548481) has the molecular formula C21H28BNO4 and a molecular weight of 369.27 g/mol. Its IUPAC name is 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID176548481
Molecular FormulaC21H28BNO4
Molecular Weight369.27 g/mol
Exact Mass369.21
IUPAC Name2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCc1ccccc1
InChIInChI=1S/C21H28BNO4/c1-6-12-24-18-13-17(22-26-20(2,3)21(4,5)27-22)14-23-19(18)25-15-16-10-8-7-9-11-16/h7-11,13-14H,6,12,15H2,1-5H3
InChIKeyUIJNVEHQLCTLMU-UHFFFAOYSA-N
XLogP3.75
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 130114420
2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172610275
2-methoxy-3-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 154897683
[4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol
CID 153429821
3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine
CID 175968994
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
2-(propoxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 163232053
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
3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 177245524
3-chloro-2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 121235341
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 176548481) is 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CCCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is UIJNVEHQLCTLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO4/c1-6-12-24-18-13-17(22-26-20(2,3)21(4,5)27-22)14-23-19(18)25-15-16-10-8-7-9-11-16/h7-11,13-14H,6,12,15H2,1-5H3.
What are the key properties of 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 369.27 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 176548481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).