ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate

C19H28BFO4 — CID 140821330

IUPACethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H28BFO4/c1-6-23-17(22)10-8-7-9-14-11-12-15(13-16(14)21)20-24-18(2,3)19(4,5)25-20/h11-13H,6-10H2,1-5H3
InChIKeyANDUACKHNAVELC-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.40
Rot. Bonds7

About ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate

ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate (PubChem CID 140821330) has the molecular formula C19H28BFO4 and a molecular weight of 350.24 g/mol. Its IUPAC name is ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
PubChem CID140821330
Molecular FormulaC19H28BFO4
Molecular Weight350.24 g/mol
Exact Mass350.21
IUPAC Nameethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H28BFO4/c1-6-23-17(22)10-8-7-9-14-11-12-15(13-16(14)21)20-24-18(2,3)19(4,5)25-20/h11-13H,6-10H2,1-5H3
InChIKeyANDUACKHNAVELC-UHFFFAOYSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 154394877
ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate
CID 171591073
ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
ethyl 5-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 171613351
ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 67397305
ethyl 5-(2,3,4-trifluorophenyl)pentanoate
CID 67632318
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
N-cyclopropyl-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 134812096
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
The IUPAC name of ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate (CID 140821330) is ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate is CCOC(=O)CCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
The InChIKey is ANDUACKHNAVELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BFO4/c1-6-23-17(22)10-8-7-9-14-11-12-15(13-16(14)21)20-24-18(2,3)19(4,5)25-20/h11-13H,6-10H2,1-5H3.
What are the key properties of ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate?
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate has a molecular weight of 350.24 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate is sourced from PubChem (CID 140821330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).