ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate

C24H31BF2O6 — CID 171613204

IUPACethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
SMILESCCOC(=O)C(F)CCc1c(F)ccc2cc(OCOC)cc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C24H31BF2O6/c1-7-30-22(28)20(27)11-9-17-19(26)10-8-15-12-16(31-14-29-6)13-18(21(15)17)25-32-23(2,3)24(4,5)33-25/h8,10,12-13,20H,7,9,11,14H2,1-6H3
InChIKeyVPELQOHAFWXLOS-UHFFFAOYSA-N
MW464.31 g/mol
LogP4.09
Rot. Bonds9

About ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate

ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate (PubChem CID 171613204) has the molecular formula C24H31BF2O6 and a molecular weight of 464.31 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
PubChem CID171613204
Molecular FormulaC24H31BF2O6
Molecular Weight464.31 g/mol
Exact Mass464.22
IUPAC Nameethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
SMILESCCOC(=O)C(F)CCc1c(F)ccc2cc(OCOC)cc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C24H31BF2O6/c1-7-30-22(28)20(27)11-9-17-19(26)10-8-15-12-16(31-14-29-6)13-18(21(15)17)25-32-23(2,3)24(4,5)33-25/h8,10,12-13,20H,7,9,11,14H2,1-6H3
InChIKeyVPELQOHAFWXLOS-UHFFFAOYSA-N
XLogP4.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]propoxy-tri(propan-2-yl)silane
CID 177327511
2-[7-(methoxymethoxy)benzo[g][1]benzofuran-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171477299
2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate
CID 175816022
[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 176690484
5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane
CID 175991597
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate
CID 140722311
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66740013
ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
CID 171613571
2-(3-ethoxynaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171365344
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66652582
2-[3-chloro-5-(methoxymethoxy)-2-[(1S,2R)-2-methylcyclopropyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167381067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate?
The IUPAC name of ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate (CID 171613204) is ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate.
What is the SMILES notation for ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate?
The canonical SMILES for ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate is CCOC(=O)C(F)CCc1c(F)ccc2cc(OCOC)cc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate?
The InChIKey is VPELQOHAFWXLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BF2O6/c1-7-30-22(28)20(27)11-9-17-19(26)10-8-15-12-16(31-14-29-6)13-18(21(15)17)25-32-23(2,3)24(4,5)33-25/h8,10,12-13,20H,7,9,11,14H2,1-6H3.
What are the key properties of ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate?
ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate has a molecular weight of 464.31 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate is sourced from PubChem (CID 171613204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).