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

C17H24BFO5 — CID 142472604

IUPACmethyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOc1c(CC(=O)OC)ccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C17H24BFO5/c1-7-22-15-11(10-13(20)21-6)8-9-12(14(15)19)18-23-16(2,3)17(4,5)24-18/h8-9H,7,10H2,1-6H3
InChIKeyUEGNIMVXLVIPCY-UHFFFAOYSA-N
MW338.18 g/mol
LogP2.24
Rot. Bonds5

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

methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 142472604) has the molecular formula C17H24BFO5 and a molecular weight of 338.18 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID142472604
Molecular FormulaC17H24BFO5
Molecular Weight338.18 g/mol
Exact Mass338.17
IUPAC Namemethyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOc1c(CC(=O)OC)ccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C17H24BFO5/c1-7-22-15-11(10-13(20)21-6)8-9-12(14(15)19)18-23-16(2,3)17(4,5)24-18/h8-9H,7,10H2,1-6H3
InChIKeyUEGNIMVXLVIPCY-UHFFFAOYSA-N
XLogP2.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-(4-ethoxy-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156807681
methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 174079605
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 164648968
2-(2-fluoro-3-methoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164894656
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
methyl 2-(4-amino-3-fluoro-2-methoxyphenyl)acetate
CID 171030606
methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetate
CID 133058479
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
CID 75487274
ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 67397305

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 142472604) is methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CCOc1c(CC(=O)OC)ccc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is UEGNIMVXLVIPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BFO5/c1-7-22-15-11(10-13(20)21-6)8-9-12(14(15)19)18-23-16(2,3)17(4,5)24-18/h8-9H,7,10H2,1-6H3.
What are the key properties of methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 338.18 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 142472604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).