ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate

C16H16F2O6 — CID 118545095

IUPACethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate
SMILESCCOC(=O)C(=O)CC(=O)CCCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H16F2O6/c1-2-22-15(21)12(20)9-11(19)5-3-4-10-6-7-13-14(8-10)24-16(17,18)23-13/h6-8H,2-5,9H2,1H3
InChIKeyAEIUVNWNHJBQAR-UHFFFAOYSA-N
MW342.29 g/mol
LogP2.42
Rot. Bonds8

About ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate

ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate (PubChem CID 118545095) has the molecular formula C16H16F2O6 and a molecular weight of 342.29 g/mol. Its IUPAC name is ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate.

Molecular Properties

Compound Nameethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate
PubChem CID118545095
Molecular FormulaC16H16F2O6
Molecular Weight342.29 g/mol
Exact Mass342.09
IUPAC Nameethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate
SMILESCCOC(=O)C(=O)CC(=O)CCCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H16F2O6/c1-2-22-15(21)12(20)9-11(19)5-3-4-10-6-7-13-14(8-10)24-16(17,18)23-13/h6-8H,2-5,9H2,1H3
InChIKeyAEIUVNWNHJBQAR-UHFFFAOYSA-N
XLogP2.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethyl-1,3-benzodioxol-5-yl)butanethioic S-acid
CID 54292977
ethyl 4-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]ethyl]benzoate
CID 121433253
5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole
CID 131002530
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 136549867
7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid
CID 118649626
6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid
CID 118649631
ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate
CID 163787542
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate
CID 69113284

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate?
The IUPAC name of ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate (CID 118545095) is ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate.
What is the SMILES notation for ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate?
The canonical SMILES for ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate is CCOC(=O)C(=O)CC(=O)CCCc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate?
The InChIKey is AEIUVNWNHJBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O6/c1-2-22-15(21)12(20)9-11(19)5-3-4-10-6-7-13-14(8-10)24-16(17,18)23-13/h6-8H,2-5,9H2,1H3.
What are the key properties of ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate?
ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate has a molecular weight of 342.29 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate is sourced from PubChem (CID 118545095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).