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

C18H22BNO3 — CID 44755162

IUPAC2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cccnc2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-11-8-12-20-16(15)21-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3
InChIKeyIFMSDMPTVPMGOP-UHFFFAOYSA-N
MW311.19 g/mol
LogP2.96
Rot. Bonds4

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

2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 44755162) has the molecular formula C18H22BNO3 and a molecular weight of 311.19 g/mol. Its IUPAC name is 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID44755162
Molecular FormulaC18H22BNO3
Molecular Weight311.19 g/mol
Exact Mass311.17
IUPAC Name2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cccnc2OCc2ccccc2)OC1(C)C
InChIInChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-11-8-12-20-16(15)21-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3
InChIKeyIFMSDMPTVPMGOP-UHFFFAOYSA-N
XLogP2.96
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 44755162) is 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cccnc2OCc2ccccc2)OC1(C)C.
What is the InChIKey of 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is IFMSDMPTVPMGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BNO3/c1-17(2)18(3,4)23-19(22-17)15-11-8-12-20-16(15)21-13-14-9-6-5-7-10-14/h5-12H,13H2,1-4H3.
What are the key properties of 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 311.19 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 44755162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).