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

C17H23BF2O5 — CID 58149078

IUPACethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H23BF2O5/c1-7-23-14(21)17(19,20)11-8-9-13(22-6)12(10-11)18-24-15(2,3)16(4,5)25-18/h8-10H,7H2,1-6H3
InChIKeyCBNLALBDDANGKL-UHFFFAOYSA-N
MW356.17 g/mol
LogP2.65
Rot. Bonds5

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

ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 58149078) has the molecular formula C17H23BF2O5 and a molecular weight of 356.17 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID58149078
Molecular FormulaC17H23BF2O5
Molecular Weight356.17 g/mol
Exact Mass356.16
IUPAC Nameethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H23BF2O5/c1-7-23-14(21)17(19,20)11-8-9-13(22-6)12(10-11)18-24-15(2,3)16(4,5)25-18/h8-10H,7H2,1-6H3
InChIKeyCBNLALBDDANGKL-UHFFFAOYSA-N
XLogP2.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 58149078) is ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CCOC(=O)C(F)(F)c1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is CBNLALBDDANGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BF2O5/c1-7-23-14(21)17(19,20)11-8-9-13(22-6)12(10-11)18-24-15(2,3)16(4,5)25-18/h8-10H,7H2,1-6H3.
What are the key properties of ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 356.17 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 58149078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).