(1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C21H20ClF3N2O6 — CID 11317793

IUPAC(1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESC=CC(C)OC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C21H20ClF3N2O6/c1-6-11(2)32-18(30)20(3,4)33-17(29)13-9-12(7-8-14(13)22)27-16(28)10-15(21(23,24)25)26(5)19(27)31/h6-11H,1H2,2-5H3
InChIKeyXOMTURPZMFODGG-UHFFFAOYSA-N
MW488.85 g/mol
LogP3.26
Rot. Bonds6

About (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

(1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 11317793) has the molecular formula C21H20ClF3N2O6 and a molecular weight of 488.85 g/mol. Its IUPAC name is (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Name(1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
PubChem CID11317793
Molecular FormulaC21H20ClF3N2O6
Molecular Weight488.85 g/mol
Exact Mass488.10
IUPAC Name(1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESC=CC(C)OC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C21H20ClF3N2O6/c1-6-11(2)32-18(30)20(3,4)33-17(29)13-9-12(7-8-14(13)22)27-16(28)10-15(21(23,24)25)26(5)19(27)31/h6-11H,1H2,2-5H3
InChIKeyXOMTURPZMFODGG-UHFFFAOYSA-N
XLogP3.26
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The IUPAC name of (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 11317793) is (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.
What is the SMILES notation for (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The canonical SMILES for (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is C=CC(C)OC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The InChIKey is XOMTURPZMFODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O6/c1-6-11(2)32-18(30)20(3,4)33-17(29)13-9-12(7-8-14(13)22)27-16(28)10-15(21(23,24)25)26(5)19(27)31/h6-11H,1H2,2-5H3.
What are the key properties of (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
(1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 488.85 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-en-2-yloxy-2-methyl-1-oxopropan-2-yl) 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 11317793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).