[2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate

C15H10Cl2F4O7 — CID 528910

IUPAC[2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2OC(C(F)(F)Cl)(C(F)(F)Cl)OC2=O)cc1OC(C)=O
InChIInChI=1S/C15H10Cl2F4O7/c1-6(22)25-9-4-3-8(5-10(9)26-7(2)23)11-12(24)28-13(27-11,14(16,18)19)15(17,20)21/h3-5,11H,1-2H3
InChIKeyLTHCVEVXKXZLQD-UHFFFAOYSA-N
MW449.14 g/mol
LogP3.51
Rot. Bonds5

About [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate

[2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate (PubChem CID 528910) has the molecular formula C15H10Cl2F4O7 and a molecular weight of 449.14 g/mol. Its IUPAC name is [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
PubChem CID528910
Molecular FormulaC15H10Cl2F4O7
Molecular Weight449.14 g/mol
Exact Mass447.97
IUPAC Name[2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2OC(C(F)(F)Cl)(C(F)(F)Cl)OC2=O)cc1OC(C)=O
InChIInChI=1S/C15H10Cl2F4O7/c1-6(22)25-9-4-3-8(5-10(9)26-7(2)23)11-12(24)28-13(27-11,14(16,18)19)15(17,20)21/h3-5,11H,1-2H3
InChIKeyLTHCVEVXKXZLQD-UHFFFAOYSA-N
XLogP3.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.14
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate (CID 528910) is [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate is CC(=O)Oc1ccc(C2OC(C(F)(F)Cl)(C(F)(F)Cl)OC2=O)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The InChIKey is LTHCVEVXKXZLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F4O7/c1-6(22)25-9-4-3-8(5-10(9)26-7(2)23)11-12(24)28-13(27-11,14(16,18)19)15(17,20)21/h3-5,11H,1-2H3.
What are the key properties of [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
[2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate has a molecular weight of 449.14 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate is sourced from PubChem (CID 528910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).