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

C14H11F3N2O3 — CID 135452805

IUPAC4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1O
InChIInChI=1S/C14H11F3N2O3/c1-22-11-6-8(3-5-10(11)20)2-4-9-7-12(14(15,16)17)19-13(21)18-9/h2-7,20H,1H3,(H,18,19,21)/b4-2+
InChIKeyPSVMBJLLCQSXSO-DUXPYHPUSA-N
MW312.25 g/mol
LogP2.67
Rot. Bonds3

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

4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 135452805) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID135452805
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1O
InChIInChI=1S/C14H11F3N2O3/c1-22-11-6-8(3-5-10(11)20)2-4-9-7-12(14(15,16)17)19-13(21)18-9/h2-7,20H,1H3,(H,18,19,21)/b4-2+
InChIKeyPSVMBJLLCQSXSO-DUXPYHPUSA-N
XLogP2.67
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 135452805) is 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is COc1cc(/C=C/c2cc(C(F)(F)F)[nH]c(=O)n2)ccc1O.
What is the InChIKey of 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is PSVMBJLLCQSXSO-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-22-11-6-8(3-5-10(11)20)2-4-9-7-12(14(15,16)17)19-13(21)18-9/h2-7,20H,1H3,(H,18,19,21)/b4-2+.
What are the key properties of 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 312.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 135452805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).