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

C22H28BFO4 — CID 171613720

IUPACethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
SMILESCCOC(=O)CCCc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C22H28BFO4/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,6,8,10,12H2,1-5H3
InChIKeyPFZXWJJKIPISCM-UHFFFAOYSA-N
MW386.27 g/mol
LogP4.16
Rot. Bonds6

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

ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate (PubChem CID 171613720) has the molecular formula C22H28BFO4 and a molecular weight of 386.27 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]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
PubChem CID171613720
Molecular FormulaC22H28BFO4
Molecular Weight386.27 g/mol
Exact Mass386.21
IUPAC Nameethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
SMILESCCOC(=O)CCCc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C22H28BFO4/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,6,8,10,12H2,1-5H3
InChIKeyPFZXWJJKIPISCM-UHFFFAOYSA-N
XLogP4.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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]butanoate?
The IUPAC name of ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate (CID 171613720) is ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate.
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]butanoate?
The canonical SMILES for ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate is CCOC(=O)CCCc1c(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]butanoate?
The InChIKey is PFZXWJJKIPISCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BFO4/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,6,8,10,12H2,1-5H3.
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]butanoate?
ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate has a molecular weight of 386.27 g/mol, XLogP of 4.16, 6 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]butanoate is sourced from PubChem (CID 171613720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).