2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C18H22BNO3 — CID 177493897

IUPAC2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccccn1
InChIInChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)13-9-10-14(16(12-13)21-5)15-8-6-7-11-20-15/h6-12H,1-5H3
InChIKeyCGSBFIUDNKRBSA-UHFFFAOYSA-N
MW311.19 g/mol
LogP3.06
Rot. Bonds3

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

2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 177493897) has the molecular formula C18H22BNO3 and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID177493897
Molecular FormulaC18H22BNO3
Molecular Weight311.19 g/mol
Exact Mass311.17
IUPAC Name2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccccn1
InChIInChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)13-9-10-14(16(12-13)21-5)15-8-6-7-11-20-15/h6-12H,1-5H3
InChIKeyCGSBFIUDNKRBSA-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine
CID 174064844
2-[2-(2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 90735136
2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 141481952
2,6-dipyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102315200
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 151939850
4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
CID 169036239
2-[12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chrysen-6-yl]pyridine
CID 162519708
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
2-[2-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-yl]pyridine
CID 164716813
(3-methoxy-4-pyridin-2-ylphenyl)methanol
CID 71195386
N-benzyl-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140869020
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 177493897) is 2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for 2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccccn1.
What is the InChIKey of 2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is CGSBFIUDNKRBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)13-9-10-14(16(12-13)21-5)15-8-6-7-11-20-15/h6-12H,1-5H3.
What are the key properties of 2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 311.19 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 177493897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).