4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid

C11H8F2O5 — CID 116998299

IUPAC4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H8F2O5/c12-11(13)17-8-3-1-6(5-9(8)18-11)7(14)2-4-10(15)16/h1,3,5H,2,4H2,(H,15,16)
InChIKeyGDMAUZFZMJBFKZ-UHFFFAOYSA-N
MW258.18 g/mol
LogP2.06
Rot. Bonds4

About 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid

4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid (PubChem CID 116998299) has the molecular formula C11H8F2O5 and a molecular weight of 258.18 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
PubChem CID116998299
Molecular FormulaC11H8F2O5
Molecular Weight258.18 g/mol
Exact Mass258.03
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H8F2O5/c12-11(13)17-8-3-1-6(5-9(8)18-11)7(14)2-4-10(15)16/h1,3,5H,2,4H2,(H,15,16)
InChIKeyGDMAUZFZMJBFKZ-UHFFFAOYSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid
CID 612547
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 122413502
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363467
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322272
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862154
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 38712079
1-pyrimidin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363663
2-(aminomethyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butan-1-one
CID 116998327
1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90363479

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid (CID 116998299) is 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid?
The InChIKey is GDMAUZFZMJBFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2O5/c12-11(13)17-8-3-1-6(5-9(8)18-11)7(14)2-4-10(15)16/h1,3,5H,2,4H2,(H,15,16).
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid?
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid has a molecular weight of 258.18 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 116998299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).