tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate

C24H28BFO4 — CID 171613088

IUPACtert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
SMILESCC(C)(C)OC(=O)CC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C24H28BFO4/c1-22(2,3)28-20(27)13-9-11-17-19(26)15-14-16-10-8-12-18(21(16)17)25-29-23(4,5)24(6,7)30-25/h8,10,12,14-15H,13H2,1-7H3
InChIKeyBXQXAYXOVBRKLP-UHFFFAOYSA-N
MW410.29 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate

tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate (PubChem CID 171613088) has the molecular formula C24H28BFO4 and a molecular weight of 410.29 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
PubChem CID171613088
Molecular FormulaC24H28BFO4
Molecular Weight410.29 g/mol
Exact Mass410.21
IUPAC Nametert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
SMILESCC(C)(C)OC(=O)CC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C24H28BFO4/c1-22(2,3)28-20(27)13-9-11-17-19(26)15-14-16-10-8-12-18(21(16)17)25-29-23(4,5)24(6,7)30-25/h8,10,12,14-15H,13H2,1-7H3
InChIKeyBXQXAYXOVBRKLP-UHFFFAOYSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate?
The IUPAC name of tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate (CID 171613088) is tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate?
The canonical SMILES for tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate is CC(C)(C)OC(=O)CC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate?
The InChIKey is BXQXAYXOVBRKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BFO4/c1-22(2,3)28-20(27)13-9-11-17-19(26)15-14-16-10-8-12-18(21(16)17)25-29-23(4,5)24(6,7)30-25/h8,10,12,14-15H,13H2,1-7H3.
What are the key properties of tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate?
tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate has a molecular weight of 410.29 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate is sourced from PubChem (CID 171613088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).