[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate

C19H11ClF4N2O6 — CID 23160431

IUPAC[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C19H11ClF4N2O6/c1-9(27)31-32-14-5-3-2-4-13(14)30-15-7-12(11(21)6-10(15)20)26-17(28)8-16(19(22,23)24)25-18(26)29/h2-8H,1H3,(H,25,29)
InChIKeySNUQXTALWJWMHN-UHFFFAOYSA-N
MW474.75 g/mol
LogP3.99
Rot. Bonds5

About [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate

[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate (PubChem CID 23160431) has the molecular formula C19H11ClF4N2O6 and a molecular weight of 474.75 g/mol. Its IUPAC name is [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
PubChem CID23160431
Molecular FormulaC19H11ClF4N2O6
Molecular Weight474.75 g/mol
Exact Mass474.02
IUPAC Name[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C19H11ClF4N2O6/c1-9(27)31-32-14-5-3-2-4-13(14)30-15-7-12(11(21)6-10(15)20)26-17(28)8-16(19(22,23)24)25-18(26)29/h2-8H,1H3,(H,25,29)
InChIKeySNUQXTALWJWMHN-UHFFFAOYSA-N
XLogP3.99
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.75
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate?
The IUPAC name of [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate (CID 23160431) is [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate.
What is the SMILES notation for [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate?
The canonical SMILES for [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate is CC(=O)OOc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.
What is the InChIKey of [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate?
The InChIKey is SNUQXTALWJWMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N2O6/c1-9(27)31-32-14-5-3-2-4-13(14)30-15-7-12(11(21)6-10(15)20)26-17(28)8-16(19(22,23)24)25-18(26)29/h2-8H,1H3,(H,25,29).
What are the key properties of [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate?
[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate has a molecular weight of 474.75 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate is sourced from PubChem (CID 23160431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).