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

C24H28BFO4 — CID 171613633

IUPACtert-butyl 2-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
SMILESC#CC(C(=O)OC(C)(C)C)c1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C24H28BFO4/c1-9-16(21(27)28-22(2,3)4)20-18(26)14-13-15-11-10-12-17(19(15)20)25-29-23(5,6)24(7,8)30-25/h1,10-14,16H,2-8H3
InChIKeyQMJAUQILDCYCIB-UHFFFAOYSA-N
MW410.29 g/mol
LogP4.34
Rot. Bonds3

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

tert-butyl 2-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate (PubChem CID 171613633) has the molecular formula C24H28BFO4 and a molecular weight of 410.29 g/mol. Its IUPAC name is tert-butyl 2-[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 2-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
PubChem CID171613633
Molecular FormulaC24H28BFO4
Molecular Weight410.29 g/mol
Exact Mass410.21
IUPAC Nametert-butyl 2-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
SMILESC#CC(C(=O)OC(C)(C)C)c1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C24H28BFO4/c1-9-16(21(27)28-22(2,3)4)20-18(26)14-13-15-11-10-12-17(19(15)20)25-29-23(5,6)24(7,8)30-25/h1,10-14,16H,2-8H3
InChIKeyQMJAUQILDCYCIB-UHFFFAOYSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 54.34
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[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 2-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate (CID 171613633) is tert-butyl 2-[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 2-[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 2-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate is C#CC(C(=O)OC(C)(C)C)c1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of tert-butyl 2-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate?
The InChIKey is QMJAUQILDCYCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BFO4/c1-9-16(21(27)28-22(2,3)4)20-18(26)14-13-15-11-10-12-17(19(15)20)25-29-23(5,6)24(7,8)30-25/h1,10-14,16H,2-8H3.
What are the key properties of tert-butyl 2-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate?
tert-butyl 2-[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 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[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 171613633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).