ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate

C20H29BF2O5 — CID 140722311

IUPACethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCOc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C20H29BF2O5/c1-7-13(18(24)25-8-2)9-10-26-17-15(22)11-14(12-16(17)23)21-27-19(3,4)20(5,6)28-21/h11-13H,7-10H2,1-6H3
InChIKeyORKFNTCLRJAMFW-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.62
Rot. Bonds8

About ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate

ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate (PubChem CID 140722311) has the molecular formula C20H29BF2O5 and a molecular weight of 398.26 g/mol. Its IUPAC name is ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate
PubChem CID140722311
Molecular FormulaC20H29BF2O5
Molecular Weight398.26 g/mol
Exact Mass398.21
IUPAC Nameethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCOc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C20H29BF2O5/c1-7-13(18(24)25-8-2)9-10-26-17-15(22)11-14(12-16(17)23)21-27-19(3,4)20(5,6)28-21/h11-13H,7-10H2,1-6H3
InChIKeyORKFNTCLRJAMFW-UHFFFAOYSA-N
XLogP3.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890993
1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
CID 158027862
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate
CID 156728204
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide
CID 155630738
tert-butyl 6-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 66837541
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 140821330
2-[3-fluoro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890991
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66740013
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 174116296
methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 142472604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate?
The IUPAC name of ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate (CID 140722311) is ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate.
What is the SMILES notation for ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate?
The canonical SMILES for ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate is CCOC(=O)C(CC)CCOc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate?
The InChIKey is ORKFNTCLRJAMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BF2O5/c1-7-13(18(24)25-8-2)9-10-26-17-15(22)11-14(12-16(17)23)21-27-19(3,4)20(5,6)28-21/h11-13H,7-10H2,1-6H3.
What are the key properties of ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate?
ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate has a molecular weight of 398.26 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate is sourced from PubChem (CID 140722311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).