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

C22H24BFO4 — CID 171613571

IUPACethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C22H24BFO4/c1-6-26-19(25)12-8-10-16-18(24)14-13-15-9-7-11-17(20(15)16)23-27-21(2,3)22(4,5)28-23/h7,9,11,13-14H,6,12H2,1-5H3
InChIKeyXMQWEHNAVGHKDY-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.58
Rot. Bonds3

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

ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate (PubChem CID 171613571) has the molecular formula C22H24BFO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
PubChem CID171613571
Molecular FormulaC22H24BFO4
Molecular Weight382.24 g/mol
Exact Mass382.18
IUPAC Nameethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C22H24BFO4/c1-6-26-19(25)12-8-10-16-18(24)14-13-15-9-7-11-17(20(15)16)23-27-21(2,3)22(4,5)28-23/h7,9,11,13-14H,6,12H2,1-5H3
InChIKeyXMQWEHNAVGHKDY-UHFFFAOYSA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.58
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 ethyl 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 ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate (CID 171613571) is ethyl 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 ethyl 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 ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate is CCOC(=O)CC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate?
The InChIKey is XMQWEHNAVGHKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BFO4/c1-6-26-19(25)12-8-10-16-18(24)14-13-15-9-7-11-17(20(15)16)23-27-21(2,3)22(4,5)28-23/h7,9,11,13-14H,6,12H2,1-5H3.
What are the key properties of ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate?
ethyl 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 382.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 171613571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).