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

C18H22BNO3 — CID 59287315

IUPAC2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
SMILESCc1cc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccn1
InChIInChI=1S/C18H22BNO3/c1-13-12-16(10-11-20-13)21-15-8-6-14(7-9-15)19-22-17(2,3)18(4,5)23-19/h6-12H,1-5H3
InChIKeyMXCSPSVTLCWJEI-UHFFFAOYSA-N
MW311.19 g/mol
LogP3.48
Rot. Bonds3

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

2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine (PubChem CID 59287315) has the molecular formula C18H22BNO3 and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine.

Molecular Properties

Compound Name2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
PubChem CID59287315
Molecular FormulaC18H22BNO3
Molecular Weight311.19 g/mol
Exact Mass311.17
IUPAC Name2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
SMILESCc1cc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccn1
InChIInChI=1S/C18H22BNO3/c1-13-12-16(10-11-20-13)21-15-8-6-14(7-9-15)19-22-17(2,3)18(4,5)23-19/h6-12H,1-5H3
InChIKeyMXCSPSVTLCWJEI-UHFFFAOYSA-N
XLogP3.48
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
The IUPAC name of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine (CID 59287315) is 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine.
What is the SMILES notation for 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
The canonical SMILES for 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine is Cc1cc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccn1.
What is the InChIKey of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
The InChIKey is MXCSPSVTLCWJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO3/c1-13-12-16(10-11-20-13)21-15-8-6-14(7-9-15)19-22-17(2,3)18(4,5)23-19/h6-12H,1-5H3.
What are the key properties of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine has a molecular weight of 311.19 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine is sourced from PubChem (CID 59287315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).