5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione

C9H5FO4 — CID 86649050

IUPAC5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione
SMILESO=C1OC(=O)C(c2ccc(F)cc2)O1
InChIInChI=1S/C9H5FO4/c10-6-3-1-5(2-4-6)7-8(11)14-9(12)13-7/h1-4,7H
InChIKeyXIHJGRAREIFIPR-UHFFFAOYSA-N
MW196.13 g/mol
LogP1.56
Rot. Bonds1

About 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione

5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione (PubChem CID 86649050) has the molecular formula C9H5FO4 and a molecular weight of 196.13 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione
PubChem CID86649050
Molecular FormulaC9H5FO4
Molecular Weight196.13 g/mol
Exact Mass196.02
IUPAC Name5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione
SMILESO=C1OC(=O)C(c2ccc(F)cc2)O1
InChIInChI=1S/C9H5FO4/c10-6-3-1-5(2-4-6)7-8(11)14-9(12)13-7/h1-4,7H
InChIKeyXIHJGRAREIFIPR-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 107202
(+)-O-Acetyl-L-mandelic Acid
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O-Acetylmandelic acid
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Benzeneacetic acid, alpha-methoxy-, sodium salt (1:1)
CID 23687864
Methyl 2-methoxy-2-phenylacetate
CID 344720
(R)-(-)-alpha-methoxyphenylacetic acid
CID 2724294
(R)-2-acetoxy-2-phenylacetic acid
CID 2733814
2-(Methoxymethoxy)-2-phenylacetaldehyde
CID 13662207
Ethyl 2-methoxy-2-phenylacetate
CID 11819944
gamma-(4-Fluorophenyl)-gamma-butyrolactone
CID 103541
(+)-Methoxyphenylacetic acid
CID 643325
4-Phenyl-2,3-dioxo-2-buten-4-olide
CID 3082105

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione?
The IUPAC name of 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione (CID 86649050) is 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione?
The canonical SMILES for 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione is O=C1OC(=O)C(c2ccc(F)cc2)O1.
What is the InChIKey of 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione?
The InChIKey is XIHJGRAREIFIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FO4/c10-6-3-1-5(2-4-6)7-8(11)14-9(12)13-7/h1-4,7H.
What are the key properties of 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione?
5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione has a molecular weight of 196.13 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1,3-dioxolane-2,4-dione is sourced from PubChem (CID 86649050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).