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

C20H22BFO4 — CID 90206955

IUPACmethyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C20H22BFO4/c1-19(2)20(3,4)26-21(25-19)16-12-14(9-10-17(16)22)13-7-6-8-15(11-13)18(23)24-5/h6-12H,1-5H3
InChIKeyDLLFQHXFGINVPW-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.58
Rot. Bonds3

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

methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate (PubChem CID 90206955) has the molecular formula C20H22BFO4 and a molecular weight of 356.20 g/mol. Its IUPAC name is methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
PubChem CID90206955
Molecular FormulaC20H22BFO4
Molecular Weight356.20 g/mol
Exact Mass356.16
IUPAC Namemethyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C20H22BFO4/c1-19(2)20(3,4)26-21(25-19)16-12-14(9-10-17(16)22)13-7-6-8-15(11-13)18(23)24-5/h6-12H,1-5H3
InChIKeyDLLFQHXFGINVPW-UHFFFAOYSA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.58
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 methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The IUPAC name of methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate (CID 90206955) is methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate is COC(=O)c1cccc(-c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)c1.
What is the InChIKey of methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The InChIKey is DLLFQHXFGINVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFO4/c1-19(2)20(3,4)26-21(25-19)16-12-14(9-10-17(16)22)13-7-6-8-15(11-13)18(23)24-5/h6-12H,1-5H3.
What are the key properties of methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate has a molecular weight of 356.20 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate is sourced from PubChem (CID 90206955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).