4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C15H13F3N2O4 — CID 135404019

IUPAC4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc(OC)c1O
InChIInChI=1S/C15H13F3N2O4/c1-23-10-5-8(6-11(24-2)13(10)21)3-4-9-7-12(15(16,17)18)20-14(22)19-9/h3-7,21H,1-2H3,(H,19,20,22)/b4-3+
InChIKeyOXNOJYHXMJEJBO-ONEGZZNKSA-N
MW342.27 g/mol
LogP2.68
Rot. Bonds4

About 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 135404019) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID135404019
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc(OC)c1O
InChIInChI=1S/C15H13F3N2O4/c1-23-10-5-8(6-11(24-2)13(10)21)3-4-9-7-12(15(16,17)18)20-14(22)19-9/h3-7,21H,1-2H3,(H,19,20,22)/b4-3+
InChIKeyOXNOJYHXMJEJBO-ONEGZZNKSA-N
XLogP2.68
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 135404019) is 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is COc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)cc(OC)c1O.
What is the InChIKey of 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is OXNOJYHXMJEJBO-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-23-10-5-8(6-11(24-2)13(10)21)3-4-9-7-12(15(16,17)18)20-14(22)19-9/h3-7,21H,1-2H3,(H,19,20,22)/b4-3+.
What are the key properties of 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 342.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 135404019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).