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

C13H8Cl2F4O5 — CID 528912

IUPAC[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)cc1
InChIInChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-4-2-7(3-5-8)9-10(21)24-11(23-9,12(14,16)17)13(15,18)19/h2-5,9H,1H3
InChIKeyARVRVILNVYPGQC-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.59
Rot. Bonds4

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

[4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate (PubChem CID 528912) has the molecular formula C13H8Cl2F4O5 and a molecular weight of 391.10 g/mol. Its IUPAC name is [4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
PubChem CID528912
Molecular FormulaC13H8Cl2F4O5
Molecular Weight391.10 g/mol
Exact Mass389.97
IUPAC Name[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)cc1
InChIInChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-4-2-7(3-5-8)9-10(21)24-11(23-9,12(14,16)17)13(15,18)19/h2-5,9H,1H3
InChIKeyARVRVILNVYPGQC-UHFFFAOYSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-(Benzyloxy)phenyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 11808654
Mandelic acid, 2-hydroxy, DCTFA-acetate
CID 528909
Mandelic acid, 3,4-dihydroxy, DCTFA-acetate
CID 528910
Mandelic acid, 3-hydroxy, DCTFA-acetate
CID 528911
Mandelic acid, 4-hydroxy, isobutyl ester, HFB
CID 91748922
m-Hydroxymandelic acid, TFA-ME
CID 91749149
p-Hydroxymandelic acid, TFA-ME
CID 91749154
p-Hydroxyphenyllactic acid, TFA-ME
CID 91749156
p-Hydroxymandelic acid, propionyl, DTFMBz
CID 91752061
p-Hydroxyphenylmandelic acid, acetyl, DTFMBz
CID 91752064
(R)-p-Hydroxyphenyllactic acid, (S)-(+)-3-methyl-2-butyl ester, O-TFA
CID 91753436
(S)-p-Hydroxyphenyllactic acid, (S)-(+)-3-methyl-2-butyl ester, O-TFA
CID 91753437

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The IUPAC name of [4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate (CID 528912) is [4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The canonical SMILES for [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)cc1.
What is the InChIKey of [4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The InChIKey is ARVRVILNVYPGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-4-2-7(3-5-8)9-10(21)24-11(23-9,12(14,16)17)13(15,18)19/h2-5,9H,1H3.
What are the key properties of [4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
[4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate has a molecular weight of 391.10 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate is sourced from PubChem (CID 528912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).