4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C15H13F3N2O3 — CID 135403942

IUPAC4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1O
InChIInChI=1S/C15H13F3N2O3/c1-2-23-12-7-9(4-6-11(12)21)3-5-10-8-13(15(16,17)18)20-14(22)19-10/h3-8,21H,2H2,1H3,(H,19,20,22)/b5-3+
InChIKeyKQTMKNGWTNLRBO-HWKANZROSA-N
MW326.27 g/mol
LogP3.06
Rot. Bonds4

About 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 135403942) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID135403942
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1O
InChIInChI=1S/C15H13F3N2O3/c1-2-23-12-7-9(4-6-11(12)21)3-5-10-8-13(15(16,17)18)20-14(22)19-10/h3-8,21H,2H2,1H3,(H,19,20,22)/b5-3+
InChIKeyKQTMKNGWTNLRBO-HWKANZROSA-N
XLogP3.06
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 135403942) is 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is CCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1O.
What is the InChIKey of 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is KQTMKNGWTNLRBO-HWKANZROSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-2-23-12-7-9(4-6-11(12)21)3-5-10-8-13(15(16,17)18)20-14(22)19-10/h3-8,21H,2H2,1H3,(H,19,20,22)/b5-3+.
What are the key properties of 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 326.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 135403942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).