[1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate

C22H24BF2NO5 — CID 156646562

IUPAC[1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H24BF2NO5/c1-13(27)29-19(14-10-16(24)12-17(25)11-14)20(28)26-18-8-6-15(7-9-18)23-30-21(2,3)22(4,5)31-23/h6-12,19H,1-5H3,(H,26,28)
InChIKeySVOKHUSDYVFNCM-UHFFFAOYSA-N
MW431.24 g/mol
LogP3.51
Rot. Bonds5

About [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate

[1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate (PubChem CID 156646562) has the molecular formula C22H24BF2NO5 and a molecular weight of 431.24 g/mol. Its IUPAC name is [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate.

Molecular Properties

Compound Name[1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate
PubChem CID156646562
Molecular FormulaC22H24BF2NO5
Molecular Weight431.24 g/mol
Exact Mass431.17
IUPAC Name[1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H24BF2NO5/c1-13(27)29-19(14-10-16(24)12-17(25)11-14)20(28)26-18-8-6-15(7-9-18)23-30-21(2,3)22(4,5)31-23/h6-12,19H,1-5H3,(H,26,28)
InChIKeySVOKHUSDYVFNCM-UHFFFAOYSA-N
XLogP3.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 4-fluorobenzoate
CID 154573595
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 162476624
[2-oxo-1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] 2-(4-bromophenyl)acetate
CID 154573599
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]ethyl]acetamide
CID 66686958
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 91759187
2-(4-ethylpiperazin-1-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 91759497
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
CID 90304250
N-[4-fluoro-3-[[2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl]methyl]phenyl]acetamide
CID 140931457

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate?
The IUPAC name of [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate (CID 156646562) is [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate.
What is the SMILES notation for [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate?
The canonical SMILES for [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate is CC(=O)OC(C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate?
The InChIKey is SVOKHUSDYVFNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BF2NO5/c1-13(27)29-19(14-10-16(24)12-17(25)11-14)20(28)26-18-8-6-15(7-9-18)23-30-21(2,3)22(4,5)31-23/h6-12,19H,1-5H3,(H,26,28).
What are the key properties of [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate?
[1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate has a molecular weight of 431.24 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-difluorophenyl)-2-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl] acetate is sourced from PubChem (CID 156646562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).