2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate

C16H11BrClF3N2O5 — CID 169156791

IUPAC2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
SMILESCC(=O)COC(=O)c1cc(-n2c(=O)cc(C(F)(F)Cl)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C16H11BrClF3N2O5/c1-7(24)6-28-14(26)8-3-11(10(19)4-9(8)17)23-13(25)5-12(16(18,20)21)22(2)15(23)27/h3-5H,6H2,1-2H3
InChIKeyBVLGZDLDGKYEFH-UHFFFAOYSA-N
MW483.62 g/mol
LogP2.47
Rot. Bonds5

About 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate

2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate (PubChem CID 169156791) has the molecular formula C16H11BrClF3N2O5 and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate.

Molecular Properties

Compound Name2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
PubChem CID169156791
Molecular FormulaC16H11BrClF3N2O5
Molecular Weight483.62 g/mol
Exact Mass481.95
IUPAC Name2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
SMILESCC(=O)COC(=O)c1cc(-n2c(=O)cc(C(F)(F)Cl)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C16H11BrClF3N2O5/c1-7(24)6-28-14(26)8-3-11(10(19)4-9(8)17)23-13(25)5-12(16(18,20)21)22(2)15(23)27/h3-5H,6H2,1-2H3
InChIKeyBVLGZDLDGKYEFH-UHFFFAOYSA-N
XLogP2.47
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
(1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
CID 170121574
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156786
(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156790
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627
3-[5-[5-bromo-2-(2-oxopropoxy)phenoxy]-4-chloro-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174177083
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
3-(4-bromo-5-ethylsulfonyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265612
3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265589
[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate
CID 175417804
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 150812769

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate?
The IUPAC name of 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate (CID 169156791) is 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate.
What is the SMILES notation for 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate?
The canonical SMILES for 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate is CC(=O)COC(=O)c1cc(-n2c(=O)cc(C(F)(F)Cl)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate?
The InChIKey is BVLGZDLDGKYEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3N2O5/c1-7(24)6-28-14(26)8-3-11(10(19)4-9(8)17)23-13(25)5-12(16(18,20)21)22(2)15(23)27/h3-5H,6H2,1-2H3.
What are the key properties of 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate?
2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate has a molecular weight of 483.62 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate is sourced from PubChem (CID 169156791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).