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

C13H8Cl2F4O5 — CID 528909

IUPAC[2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1OC(C(F)(F)Cl)(C(F)(F)Cl)OC1=O
InChIInChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-5-3-2-4-7(8)9-10(21)24-11(23-9,12(14,16)17)13(15,18)19/h2-5,9H,1H3
InChIKeyYYHPQMXDWVJLDH-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.59
Rot. Bonds4

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

[2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate (PubChem CID 528909) has the molecular formula C13H8Cl2F4O5 and a molecular weight of 391.10 g/mol. Its IUPAC name is [2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
PubChem CID528909
Molecular FormulaC13H8Cl2F4O5
Molecular Weight391.10 g/mol
Exact Mass389.97
IUPAC Name[2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C1OC(C(F)(F)Cl)(C(F)(F)Cl)OC1=O
InChIInChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-5-3-2-4-7(8)9-10(21)24-11(23-9,12(14,16)17)13(15,18)19/h2-5,9H,1H3
InChIKeyYYHPQMXDWVJLDH-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

o-Hydroxymandelic acid, TFA-ME
CID 91749152
alpha-Acetoxy benzofuranone
CID 21786910
Mandelic acid, 3,4-dihydroxy, DCTFA-acetate
CID 528910
Mandelic acid, 3-hydroxy, DCTFA-acetate
CID 528911
Mandelic acid, 4-hydroxy, DCTFA-acetate
CID 528912
Methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate
CID 73018360
ethyl 6-fluoro-2,2-dimethyl-4H-1,3-benzodioxine-4-carboxylate
CID 118152740
methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1S,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate
CID 156080453
methyl (2R)-2-[2-(difluoromethoxy)phenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]acetate
CID 166059483
ethyl (4R,5S)-5-(3,4-difluoro-2-methoxyphenyl)-2,2-bis(trifluoromethyl)-1,3-dioxolane-4-carboxylate
CID 176350992
ethyl (4R,5S)-5-(3,4-difluoro-2-methoxyphenyl)-2-methyl-2-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
CID 176351024
Benzeneacetic acid, alpha-(acetyloxy)-2-methoxy-, methyl ester
CID 586167

Frequently Asked Questions

What is the IUPAC name of [2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The IUPAC name of [2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate (CID 528909) is [2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate.
What is the SMILES notation for [2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The canonical SMILES for [2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate is CC(=O)Oc1ccccc1C1OC(C(F)(F)Cl)(C(F)(F)Cl)OC1=O.
What is the InChIKey of [2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
The InChIKey is YYHPQMXDWVJLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F4O5/c1-6(20)22-8-5-3-2-4-7(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 [2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate?
[2-[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 [2-[2,2-bis[chloro(difluoro)methyl]-5-oxo-1,3-dioxolan-4-yl]phenyl] acetate is sourced from PubChem (CID 528909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).