(2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

C15H14F4O5 — CID 144589045

IUPAC(2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCCCc1c(F)c(F)c(OC(=O)C2(C)COC(=O)OC2)c(F)c1F
InChIInChI=1S/C15H14F4O5/c1-3-4-7-8(16)10(18)12(11(19)9(7)17)24-13(20)15(2)5-22-14(21)23-6-15/h3-6H2,1-2H3
InChIKeyQTUUTSKQDDLHRV-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.27
Rot. Bonds4

About (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

(2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 144589045) has the molecular formula C15H14F4O5 and a molecular weight of 350.26 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID144589045
Molecular FormulaC15H14F4O5
Molecular Weight350.26 g/mol
Exact Mass350.08
IUPAC Name(2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCCCc1c(F)c(F)c(OC(=O)C2(C)COC(=O)OC2)c(F)c1F
InChIInChI=1S/C15H14F4O5/c1-3-4-7-8(16)10(18)12(11(19)9(7)17)24-13(20)15(2)5-22-14(21)23-6-15/h3-6H2,1-2H3
InChIKeyQTUUTSKQDDLHRV-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 144589045) is (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is CCCc1c(F)c(F)c(OC(=O)C2(C)COC(=O)OC2)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is QTUUTSKQDDLHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4O5/c1-3-4-7-8(16)10(18)12(11(19)9(7)17)24-13(20)15(2)5-22-14(21)23-6-15/h3-6H2,1-2H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
(2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 350.26 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 144589045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).