3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione

C13H12FNO3 — CID 77039888

IUPAC3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(C(C)=C2CC(=O)NC2=O)cc1F
InChIInChI=1S/C13H12FNO3/c1-7(9-6-12(16)15-13(9)17)8-3-4-11(18-2)10(14)5-8/h3-5H,6H2,1-2H3,(H,15,16,17)
InChIKeyYLRCXPGVSOHZAJ-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.65
Rot. Bonds2

About 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione

3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione (PubChem CID 77039888) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione
PubChem CID77039888
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(C(C)=C2CC(=O)NC2=O)cc1F
InChIInChI=1S/C13H12FNO3/c1-7(9-6-12(16)15-13(9)17)8-3-4-11(18-2)10(14)5-8/h3-5H,6H2,1-2H3,(H,15,16,17)
InChIKeyYLRCXPGVSOHZAJ-UHFFFAOYSA-N
XLogP1.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione (CID 77039888) is 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione is COc1ccc(C(C)=C2CC(=O)NC2=O)cc1F.
What is the InChIKey of 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione?
The InChIKey is YLRCXPGVSOHZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-7(9-6-12(16)15-13(9)17)8-3-4-11(18-2)10(14)5-8/h3-5H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione?
3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione has a molecular weight of 249.24 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-methoxyphenyl)ethylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 77039888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).