ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate

C20H22BF2NO5 — CID 86727984

IUPACethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Oc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C20H22BF2NO5/c1-6-26-18(25)13-8-7-9-24-17(13)27-16-14(22)10-12(11-15(16)23)21-28-19(2,3)20(4,5)29-21/h7-11H,6H2,1-5H3
InChIKeyDUCMCRKMWDQKPY-UHFFFAOYSA-N
MW405.21 g/mol
LogP3.63
Rot. Bonds5

About ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate

ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate (PubChem CID 86727984) has the molecular formula C20H22BF2NO5 and a molecular weight of 405.21 g/mol. Its IUPAC name is ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate
PubChem CID86727984
Molecular FormulaC20H22BF2NO5
Molecular Weight405.21 g/mol
Exact Mass405.16
IUPAC Nameethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Oc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C20H22BF2NO5/c1-6-26-18(25)13-8-7-9-24-17(13)27-16-14(22)10-12(11-15(16)23)21-28-19(2,3)20(4,5)29-21/h7-11H,6H2,1-5H3
InChIKeyDUCMCRKMWDQKPY-UHFFFAOYSA-N
XLogP3.63
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate (CID 86727984) is ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate is CCOC(=O)c1cccnc1Oc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate?
The InChIKey is DUCMCRKMWDQKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF2NO5/c1-6-26-18(25)13-8-7-9-24-17(13)27-16-14(22)10-12(11-15(16)23)21-28-19(2,3)20(4,5)29-21/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate?
ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate has a molecular weight of 405.21 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 86727984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).