[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate

C25H25BCl2F3NO5 — CID 86685044

IUPAC[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H25BCl2F3NO5/c1-14(33)34-13-16-8-15(6-7-20(16)26-35-22(2,3)23(4,5)36-26)21-12-24(37-32-21,25(29,30)31)17-9-18(27)11-19(28)10-17/h6-11H,12-13H2,1-5H3
InChIKeyNBFLVXJGBMLMBU-UHFFFAOYSA-N
MW558.19 g/mol
LogP5.94
Rot. Bonds5

About [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate

[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (PubChem CID 86685044) has the molecular formula C25H25BCl2F3NO5 and a molecular weight of 558.19 g/mol. Its IUPAC name is [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
PubChem CID86685044
Molecular FormulaC25H25BCl2F3NO5
Molecular Weight558.19 g/mol
Exact Mass557.12
IUPAC Name[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H25BCl2F3NO5/c1-14(33)34-13-16-8-15(6-7-20(16)26-35-22(2,3)23(4,5)36-26)21-12-24(37-32-21,25(29,30)31)17-9-18(27)11-19(28)10-17/h6-11H,12-13H2,1-5H3
InChIKeyNBFLVXJGBMLMBU-UHFFFAOYSA-N
XLogP5.94
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.19
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
The IUPAC name of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate (CID 86685044) is [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
The canonical SMILES for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is CC(=O)OCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
The InChIKey is NBFLVXJGBMLMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BCl2F3NO5/c1-14(33)34-13-16-8-15(6-7-20(16)26-35-22(2,3)23(4,5)36-26)21-12-24(37-32-21,25(29,30)31)17-9-18(27)11-19(28)10-17/h6-11H,12-13H2,1-5H3.
What are the key properties of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate?
[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate has a molecular weight of 558.19 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 86685044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).