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

C17H22BFO5 — CID 90419139

IUPACmethyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1cc(/C=C/B2OC(C)(C)C(C)(C)O2)c(F)c(OC)c1
InChIInChI=1S/C17H22BFO5/c1-16(2)17(3,4)24-18(23-16)8-7-11-9-12(15(20)22-6)10-13(21-5)14(11)19/h7-10H,1-6H3/b8-7+
InChIKeyYZYVSYXBTIADGZ-BQYQJAHWSA-N
MW336.17 g/mol
LogP3.27
Rot. Bonds4

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

methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate (PubChem CID 90419139) has the molecular formula C17H22BFO5 and a molecular weight of 336.17 g/mol. Its IUPAC name is methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
PubChem CID90419139
Molecular FormulaC17H22BFO5
Molecular Weight336.17 g/mol
Exact Mass336.15
IUPAC Namemethyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1cc(/C=C/B2OC(C)(C)C(C)(C)O2)c(F)c(OC)c1
InChIInChI=1S/C17H22BFO5/c1-16(2)17(3,4)24-18(23-16)8-7-11-9-12(15(20)22-6)10-13(21-5)14(11)19/h7-10H,1-6H3/b8-7+
InChIKeyYZYVSYXBTIADGZ-BQYQJAHWSA-N
XLogP3.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.27
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 methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate (CID 90419139) is methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate is COC(=O)c1cc(/C=C/B2OC(C)(C)C(C)(C)O2)c(F)c(OC)c1.
What is the InChIKey of methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate?
The InChIKey is YZYVSYXBTIADGZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H22BFO5/c1-16(2)17(3,4)24-18(23-16)8-7-11-9-12(15(20)22-6)10-13(21-5)14(11)19/h7-10H,1-6H3/b8-7+.
What are the key properties of methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate?
methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate has a molecular weight of 336.17 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate is sourced from PubChem (CID 90419139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).