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

C19H11FINO4 — CID 101402572

IUPAC(3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(=C/c2ccc3c(c2I)OCO3)/C1=C\c1ccc(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)/b13-7+,14-8+
InChIKeyKNTRGGDKNWCUGG-FNCQTZNRSA-N
MW463.20 g/mol
LogP3.28
Rot. Bonds2

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

(3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione (PubChem CID 101402572) has the molecular formula C19H11FINO4 and a molecular weight of 463.20 g/mol. Its IUPAC name is (3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione
PubChem CID101402572
Molecular FormulaC19H11FINO4
Molecular Weight463.20 g/mol
Exact Mass462.97
IUPAC Name(3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione
SMILESO=C1NC(=O)C(=C/c2ccc3c(c2I)OCO3)/C1=C\c1ccc(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)/b13-7+,14-8+
InChIKeyKNTRGGDKNWCUGG-FNCQTZNRSA-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'}

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Related Compounds

Unii-hha56YK8LU
CID 9859662
Knk-437
CID 46195007
Heat Shock Protein Inhibitor II
CID 12557979
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
CID 145968040
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-one
CID 145968205
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 145969121
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 145970006
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 60161498
3-(1,3-Benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde
CID 24906297
Piperonylmaleimide
CID 129816184
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 676095
3-[(4-Fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione
CID 139823864

Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione (CID 101402572) is (3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione is O=C1NC(=O)C(=C/c2ccc3c(c2I)OCO3)/C1=C\c1ccc(F)cc1.
What is the InChIKey of (3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is KNTRGGDKNWCUGG-FNCQTZNRSA-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)/b13-7+,14-8+.
What are the key properties of (3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione?
(3E,4E)-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 (3E,4E)-3-[(4-fluorophenyl)methylidene]-4-[(4-iodo-1,3-benzodioxol-5-yl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 101402572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).