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

C17H19BClNO3 — CID 131422275

IUPAC4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
SMILESCC1(C)OB(c2ccc(Oc3ccncc3)c(Cl)c2)OC1(C)C
InChIInChI=1S/C17H19BClNO3/c1-16(2)17(3,4)23-18(22-16)12-5-6-15(14(19)11-12)21-13-7-9-20-10-8-13/h5-11H,1-4H3
InChIKeyMPZMKANCNKJTEV-UHFFFAOYSA-N
MW331.61 g/mol
LogP3.83
Rot. Bonds3

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

4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine (PubChem CID 131422275) has the molecular formula C17H19BClNO3 and a molecular weight of 331.61 g/mol. Its IUPAC name is 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine.

Molecular Properties

Compound Name4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
PubChem CID131422275
Molecular FormulaC17H19BClNO3
Molecular Weight331.61 g/mol
Exact Mass331.11
IUPAC Name4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
SMILESCC1(C)OB(c2ccc(Oc3ccncc3)c(Cl)c2)OC1(C)C
InChIInChI=1S/C17H19BClNO3/c1-16(2)17(3,4)23-18(22-16)12-5-6-15(14(19)11-12)21-13-7-9-20-10-8-13/h5-11H,1-4H3
InChIKeyMPZMKANCNKJTEV-UHFFFAOYSA-N
XLogP3.83
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.61
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-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 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
The IUPAC name of 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine (CID 131422275) is 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine.
What is the SMILES notation for 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
The canonical SMILES for 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine is CC1(C)OB(c2ccc(Oc3ccncc3)c(Cl)c2)OC1(C)C.
What is the InChIKey of 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
The InChIKey is MPZMKANCNKJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BClNO3/c1-16(2)17(3,4)23-18(22-16)12-5-6-15(14(19)11-12)21-13-7-9-20-10-8-13/h5-11H,1-4H3.
What are the key properties of 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine has a molecular weight of 331.61 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine is sourced from PubChem (CID 131422275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).