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

C22H24BFO4 — CID 171613730

IUPAC1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate
SMILESC#CCC(=O)OC(C)c1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C22H24BFO4/c1-7-9-18(25)26-14(2)19-17(24)13-12-15-10-8-11-16(20(15)19)23-27-21(3,4)22(5,6)28-23/h1,8,10-14H,9H2,2-6H3
InChIKeyCOBGQEZUAPJUKC-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.91
Rot. Bonds4

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

1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate (PubChem CID 171613730) has the molecular formula C22H24BFO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is 1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate.

Molecular Properties

Compound Name1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate
PubChem CID171613730
Molecular FormulaC22H24BFO4
Molecular Weight382.24 g/mol
Exact Mass382.18
IUPAC Name1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate
SMILESC#CCC(=O)OC(C)c1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C22H24BFO4/c1-7-9-18(25)26-14(2)19-17(24)13-12-15-10-8-11-16(20(15)19)23-27-21(3,4)22(5,6)28-23/h1,8,10-14H,9H2,2-6H3
InChIKeyCOBGQEZUAPJUKC-UHFFFAOYSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.91
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 1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate?
The IUPAC name of 1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate (CID 171613730) is 1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate.
What is the SMILES notation for 1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate?
The canonical SMILES for 1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate is C#CCC(=O)OC(C)c1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of 1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate?
The InChIKey is COBGQEZUAPJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BFO4/c1-7-9-18(25)26-14(2)19-17(24)13-12-15-10-8-11-16(20(15)19)23-27-21(3,4)22(5,6)28-23/h1,8,10-14H,9H2,2-6H3.
What are the key properties of 1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate?
1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate has a molecular weight of 382.24 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl but-3-ynoate is sourced from PubChem (CID 171613730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).