2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H20BFO5 — CID 171835560

IUPAC2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1c(B2OC(C)(C)C(C)(C)O2)cc(F)c2occc12
InChIInChI=1S/C16H20BFO5/c1-15(2)16(3,4)23-17(22-15)11-8-12(18)14-10(6-7-20-14)13(11)21-9-19-5/h6-8H,9H2,1-5H3
InChIKeyGRXRKUJSUZMSRJ-UHFFFAOYSA-N
MW322.14 g/mol
LogP2.85
Rot. Bonds4

About 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171835560) has the molecular formula C16H20BFO5 and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171835560
Molecular FormulaC16H20BFO5
Molecular Weight322.14 g/mol
Exact Mass322.14
IUPAC Name2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1c(B2OC(C)(C)C(C)(C)O2)cc(F)c2occc12
InChIInChI=1S/C16H20BFO5/c1-15(2)16(3,4)23-17(22-15)11-8-12(18)14-10(6-7-20-14)13(11)21-9-19-5/h6-8H,9H2,1-5H3
InChIKeyGRXRKUJSUZMSRJ-UHFFFAOYSA-N
XLogP2.85
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[7-(methoxymethoxy)benzo[g][1]benzofuran-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171477299
4,4,5,5-tetramethyl-2-(7-methyl-1-benzofuran-4-yl)-1,3,2-dioxaborolane
CID 170913460
2-[4-(methoxymethoxy)-3-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66730510
5-[3-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyridine
CID 175852568
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-b]pyridine
CID 119008928
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66652582
2-[4-(methoxymethoxy)-6-methylnaphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170902239
2-[2-fluoro-4-(thiophen-2-ylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58343823
2-(6-fluorodibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170931267
6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 152536820
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687746

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171835560) is 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCOc1c(B2OC(C)(C)C(C)(C)O2)cc(F)c2occc12.
What is the InChIKey of 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GRXRKUJSUZMSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFO5/c1-15(2)16(3,4)23-17(22-15)11-8-12(18)14-10(6-7-20-14)13(11)21-9-19-5/h6-8H,9H2,1-5H3.
What are the key properties of 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 322.14 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-4-(methoxymethoxy)-1-benzofuran-5-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171835560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).