methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C21H24BFO4 — CID 123963520

IUPACmethyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1F
InChIInChI=1S/C21H24BFO4/c1-20(2)21(3,4)27-22(26-20)15-12-10-14(11-13-15)18(19(24)25-5)16-8-6-7-9-17(16)23/h6-13,18H,1-5H3
InChIKeyAUTNBWJJXNHKKT-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.43
Rot. Bonds4

About methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 123963520) has the molecular formula C21H24BFO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID123963520
Molecular FormulaC21H24BFO4
Molecular Weight370.23 g/mol
Exact Mass370.18
IUPAC Namemethyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCOC(=O)C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1F
InChIInChI=1S/C21H24BFO4/c1-20(2)21(3,4)27-22(26-20)15-12-10-14(11-13-15)18(19(24)25-5)16-8-6-7-9-17(16)23/h6-13,18H,1-5H3
InChIKeyAUTNBWJJXNHKKT-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 123963520) is methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is COC(=O)C(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1F.
What is the InChIKey of methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is AUTNBWJJXNHKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BFO4/c1-20(2)21(3,4)27-22(26-20)15-12-10-14(11-13-15)18(19(24)25-5)16-8-6-7-9-17(16)23/h6-13,18H,1-5H3.
What are the key properties of methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 370.23 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluorophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 123963520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).