3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C15H12ClF3N2O3 — CID 15278457

IUPAC3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=CCc1c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc(Cl)c1O
InChIInChI=1S/C15H12ClF3N2O3/c1-3-4-8-10(6-5-9(16)13(8)23)21-12(22)7-11(15(17,18)19)20(2)14(21)24/h3,5-7,23H,1,4H2,2H3
InChIKeyXCFCMKQMNVGQSS-UHFFFAOYSA-N
MW360.72 g/mol
LogP2.64
Rot. Bonds3

About 3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15278457) has the molecular formula C15H12ClF3N2O3 and a molecular weight of 360.72 g/mol. Its IUPAC name is 3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15278457
Molecular FormulaC15H12ClF3N2O3
Molecular Weight360.72 g/mol
Exact Mass360.05
IUPAC Name3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=CCc1c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc(Cl)c1O
InChIInChI=1S/C15H12ClF3N2O3/c1-3-4-8-10(6-5-9(16)13(8)23)21-12(22)7-11(15(17,18)19)20(2)14(21)24/h3,5-7,23H,1,4H2,2H3
InChIKeyXCFCMKQMNVGQSS-UHFFFAOYSA-N
XLogP2.64
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 52.64
H-Bond Donors ≤ 51
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-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15278457) is 3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=CCc1c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc(Cl)c1O.
What is the InChIKey of 3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is XCFCMKQMNVGQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3/c1-3-4-8-10(6-5-9(16)13(8)23)21-12(22)7-11(15(17,18)19)20(2)14(21)24/h3,5-7,23H,1,4H2,2H3.
What are the key properties of 3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 360.72 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-hydroxy-2-prop-2-enylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15278457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).