[(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C19H25BClFO6 — CID 172553119

IUPAC[(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)C[C@@H](C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl
InChIInChI=1S/C19H25BClFO6/c1-7-25-16(23)8-11(2)26-17(24)12-9-13(15(22)10-14(12)21)20-27-18(3,4)19(5,6)28-20/h9-11H,7-8H2,1-6H3/t11-/m1/s1
InChIKeyBLOCDNCJMSAMDZ-LLVKDONJSA-N
MW414.67 g/mol
LogP3.28
Rot. Bonds6

About [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

[(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 172553119) has the molecular formula C19H25BClFO6 and a molecular weight of 414.67 g/mol. Its IUPAC name is [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID172553119
Molecular FormulaC19H25BClFO6
Molecular Weight414.67 g/mol
Exact Mass414.14
IUPAC Name[(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)C[C@@H](C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl
InChIInChI=1S/C19H25BClFO6/c1-7-25-16(23)8-11(2)26-17(24)12-9-13(15(22)10-14(12)21)20-27-18(3,4)19(5,6)28-20/h9-11H,7-8H2,1-6H3/t11-/m1/s1
InChIKeyBLOCDNCJMSAMDZ-LLVKDONJSA-N
XLogP3.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.67
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172553120
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66740013
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
ethyl 3-(3,5-dichloro-4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816794
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 175599431

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 172553119) is [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCOC(=O)C[C@@H](C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl.
What is the InChIKey of [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is BLOCDNCJMSAMDZ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H25BClFO6/c1-7-25-16(23)8-11(2)26-17(24)12-9-13(15(22)10-14(12)21)20-27-18(3,4)19(5,6)28-20/h9-11H,7-8H2,1-6H3/t11-/m1/s1.
What are the key properties of [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
[(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 414.67 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 172553119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).