ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate

C20H24BNO5 — CID 140963794

IUPACethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ncccc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H24BNO5/c1-6-24-18(23)14-9-11-15(12-10-14)25-17-16(8-7-13-22-17)21-26-19(2,3)20(4,5)27-21/h7-13H,6H2,1-5H3
InChIKeyTWAIYPMJWKFXSQ-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.35
Rot. Bonds5

About ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate

ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate (PubChem CID 140963794) has the molecular formula C20H24BNO5 and a molecular weight of 369.23 g/mol. Its IUPAC name is ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
PubChem CID140963794
Molecular FormulaC20H24BNO5
Molecular Weight369.23 g/mol
Exact Mass369.17
IUPAC Nameethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ncccc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H24BNO5/c1-6-24-18(23)14-9-11-15(12-10-14)25-17-16(8-7-13-22-17)21-26-19(2,3)20(4,5)27-21/h7-13H,6H2,1-5H3
InChIKeyTWAIYPMJWKFXSQ-UHFFFAOYSA-N
XLogP3.35
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate with MolForge

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Related Compounds

2-[4-(fluoromethyl)phenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174098357
pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane
CID 169108247
ethyl 4-[[3-(4-ethyl-3-pyridinyl)-2-pyridinyl]oxy]benzoate
CID 135235779
3-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]azetidine-1-carboxylic acid
CID 68595475
ethyl 4-(5-amino-2-pyridin-3-ylpyrimidin-4-yl)oxybenzoate
CID 141300401
ethyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
CID 131699596
ethyl 4-[(6-ethoxy-2-pyridinyl)oxy]benzoate
CID 65019360
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66740013
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoate
CID 114585754
ethyl 4-[(2-carbamoyl-4-pyridinyl)oxy]benzoate
CID 65019269
ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate (CID 140963794) is ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate is CCOC(=O)c1ccc(Oc2ncccc2B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate?
The InChIKey is TWAIYPMJWKFXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO5/c1-6-24-18(23)14-9-11-15(12-10-14)25-17-16(8-7-13-22-17)21-26-19(2,3)20(4,5)27-21/h7-13H,6H2,1-5H3.
What are the key properties of ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate?
ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate has a molecular weight of 369.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 140963794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).