3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene

C21H16ClF3N2O3 — CID 19009596

IUPAC3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene
SMILESC=C.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)c3ccccc3)c2)c1=O
InChIInChI=1S/C19H12ClF3N2O3.C2H4/c1-24-15(19(21,22)23)10-16(26)25(18(24)28)12-7-8-14(20)13(9-12)17(27)11-5-3-2-4-6-11;1-2/h2-10H,1H3;1-2H2
InChIKeyZLSJUDZCVBWISS-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.24
Rot. Bonds3

About 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene

3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene (PubChem CID 19009596) has the molecular formula C21H16ClF3N2O3 and a molecular weight of 436.82 g/mol. Its IUPAC name is 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene.

Molecular Properties

Compound Name3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene
PubChem CID19009596
Molecular FormulaC21H16ClF3N2O3
Molecular Weight436.82 g/mol
Exact Mass436.08
IUPAC Name3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene
SMILESC=C.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)c3ccccc3)c2)c1=O
InChIInChI=1S/C19H12ClF3N2O3.C2H4/c1-24-15(19(21,22)23)10-16(26)25(18(24)28)12-7-8-14(20)13(9-12)17(27)11-5-3-2-4-6-11;1-2/h2-10H,1H3;1-2H2
InChIKeyZLSJUDZCVBWISS-UHFFFAOYSA-N
XLogP4.24
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene?
The IUPAC name of 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene (CID 19009596) is 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene.
What is the SMILES notation for 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene?
The canonical SMILES for 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene is C=C.Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)c3ccccc3)c2)c1=O.
What is the InChIKey of 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene?
The InChIKey is ZLSJUDZCVBWISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O3.C2H4/c1-24-15(19(21,22)23)10-16(26)25(18(24)28)12-7-8-14(20)13(9-12)17(27)11-5-3-2-4-6-11;1-2/h2-10H,1H3;1-2H2.
What are the key properties of 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene?
3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene has a molecular weight of 436.82 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzoyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethene is sourced from PubChem (CID 19009596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).