3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H11Cl2F3N2O3 — CID 54248393

IUPAC3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(=O)C(Cl)=Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c1-8(24)12(18)6-9-5-10(3-4-11(9)17)23-14(25)7-13(16(19,20)21)22(2)15(23)26/h3-7H,1-2H3
InChIKeyQUYQOUJXXSDXBA-UHFFFAOYSA-N
MW407.18 g/mol
LogP3.38
Rot. Bonds3

About 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 54248393) has the molecular formula C16H11Cl2F3N2O3 and a molecular weight of 407.18 g/mol. Its IUPAC name is 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID54248393
Molecular FormulaC16H11Cl2F3N2O3
Molecular Weight407.18 g/mol
Exact Mass406.01
IUPAC Name3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(=O)C(Cl)=Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c1-8(24)12(18)6-9-5-10(3-4-11(9)17)23-14(25)7-13(16(19,20)21)22(2)15(23)26/h3-7H,1-2H3
InChIKeyQUYQOUJXXSDXBA-UHFFFAOYSA-N
XLogP3.38
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride
CID 59957612
3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20657608
3-(3-acetyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009637
3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009633
3-(3-but-2-en-2-yloxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57297712
3-[4-chloro-3-(propan-2-yloxyiminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86748054
3-methylbut-2-en-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 151717131
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
[5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate
CID 87261348
[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
CID 70222006
N-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-2-sulfonamide
CID 19604913
3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 59932912

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 54248393) is 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(=O)C(Cl)=Cc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QUYQOUJXXSDXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O3/c1-8(24)12(18)6-9-5-10(3-4-11(9)17)23-14(25)7-13(16(19,20)21)22(2)15(23)26/h3-7H,1-2H3.
What are the key properties of 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 407.18 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 54248393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).