3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione

C19H11FINO4 — CID 139823864

IUPAC3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(=Cc2ccc3c(c2I)OCO3)C1=Cc1ccc(F)cc1
InChIInChI=1S/C19H11FINO4/c20-12-4-1-10(2-5-12)7-13-14(19(24)22-18(13)23)8-11-3-6-15-17(16(11)21)26-9-25-15/h1-8H,9H2,(H,22,23,24)
InChIKeyKNTRGGDKNWCUGG-UHFFFAOYSA-N
MW463.20 g/mol
LogP3.28
Rot. Bonds2

About 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione

3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione (PubChem CID 139823864) has the molecular formula C19H11FINO4 and a molecular weight of 463.20 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione
PubChem CID139823864
Molecular FormulaC19H11FINO4
Molecular Weight463.20 g/mol
Exact Mass462.97
IUPAC Name3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(=Cc2ccc3c(c2I)OCO3)C1=Cc1ccc(F)cc1
InChIInChI=1S/C19H11FINO4/c20-12-4-1-10(2-5-12)7-13-14(19(24)22-18(13)23)8-11-3-6-15-17(16(11)21)26-9-25-15/h1-8H,9H2,(H,22,23,24)
InChIKeyKNTRGGDKNWCUGG-UHFFFAOYSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.20
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione (CID 139823864) is 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione is O=C1NC(=O)C(=Cc2ccc3c(c2I)OCO3)C1=Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is KNTRGGDKNWCUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FINO4/c20-12-4-1-10(2-5-12)7-13-14(19(24)22-18(13)23)8-11-3-6-15-17(16(11)21)26-9-25-15/h1-8H,9H2,(H,22,23,24).
What are the key properties of 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione?
3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 463.20 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 139823864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).