(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate

C20H18ClF3N2O6 — CID 69341678

IUPAC(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate
SMILESC=CCOC(=O)C(C)(C)OC(=O)c1cc(-c2c(C(F)(F)F)n(C)c(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)11-9-10(6-7-12(11)21)13-14(20(22,23)24)26(4)18(30)25-15(13)27/h5-7,9H,1,8H2,2-4H3,(H,25,27,30)
InChIKeyHSIIWRRTEJNXTO-UHFFFAOYSA-N
MW474.82 g/mol
LogP3.08
Rot. Bonds6

About (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate

(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate (PubChem CID 69341678) has the molecular formula C20H18ClF3N2O6 and a molecular weight of 474.82 g/mol. Its IUPAC name is (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Name(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate
PubChem CID69341678
Molecular FormulaC20H18ClF3N2O6
Molecular Weight474.82 g/mol
Exact Mass474.08
IUPAC Name(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate
SMILESC=CCOC(=O)C(C)(C)OC(=O)c1cc(-c2c(C(F)(F)F)n(C)c(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)11-9-10(6-7-12(11)21)13-14(20(22,23)24)26(4)18(30)25-15(13)27/h5-7,9H,1,8H2,2-4H3,(H,25,27,30)
InChIKeyHSIIWRRTEJNXTO-UHFFFAOYSA-N
XLogP3.08
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate?
The IUPAC name of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate (CID 69341678) is (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate.
What is the SMILES notation for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate?
The canonical SMILES for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate is C=CCOC(=O)C(C)(C)OC(=O)c1cc(-c2c(C(F)(F)F)n(C)c(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate?
The InChIKey is HSIIWRRTEJNXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)11-9-10(6-7-12(11)21)13-14(20(22,23)24)26(4)18(30)25-15(13)27/h5-7,9H,1,8H2,2-4H3,(H,25,27,30).
What are the key properties of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate?
(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate has a molecular weight of 474.82 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate is sourced from PubChem (CID 69341678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).