3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione

C13H12FNO3 — CID 20950430

IUPAC3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc(F)cc2C)c(=O)c1=O
InChIInChI=1S/C13H12FNO3/c1-3-18-13-10(11(16)12(13)17)15-9-5-4-8(14)6-7(9)2/h4-6,15H,3H2,1-2H3
InChIKeyVKHJACPFXKNNMB-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.87
Rot. Bonds4

About 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione

3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione (PubChem CID 20950430) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione
PubChem CID20950430
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc(F)cc2C)c(=O)c1=O
InChIInChI=1S/C13H12FNO3/c1-3-18-13-10(11(16)12(13)17)15-9-5-4-8(14)6-7(9)2/h4-6,15H,3H2,1-2H3
InChIKeyVKHJACPFXKNNMB-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione (CID 20950430) is 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione is CCOc1c(Nc2ccc(F)cc2C)c(=O)c1=O.
What is the InChIKey of 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione?
The InChIKey is VKHJACPFXKNNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-18-13-10(11(16)12(13)17)15-9-5-4-8(14)6-7(9)2/h4-6,15H,3H2,1-2H3.
What are the key properties of 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione?
3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione has a molecular weight of 249.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-fluoro-2-methylanilino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20950430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).