(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C26H22FNO6 — CID 108578612

IUPAC(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2OC)c(OC)c1
InChIInChI=1S/C26H22FNO6/c1-32-17-11-12-19(21(14-17)34-3)24(29)22-23(18-9-4-5-10-20(18)33-2)28(26(31)25(22)30)16-8-6-7-15(27)13-16/h4-14,23,29H,1-3H3/b24-22+
InChIKeyLROOXNYAXYBDSP-ZNTNEXAZSA-N
MW463.46 g/mol
LogP4.48
Rot. Bonds6

About (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108578612) has the molecular formula C26H22FNO6 and a molecular weight of 463.46 g/mol. Its IUPAC name is (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108578612
Molecular FormulaC26H22FNO6
Molecular Weight463.46 g/mol
Exact Mass463.14
IUPAC Name(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2OC)c(OC)c1
InChIInChI=1S/C26H22FNO6/c1-32-17-11-12-19(21(14-17)34-3)24(29)22-23(18-9-4-5-10-20(18)33-2)28(26(31)25(22)30)16-8-6-7-15(27)13-16/h4-14,23,29H,1-3H3/b24-22+
InChIKeyLROOXNYAXYBDSP-ZNTNEXAZSA-N
XLogP4.48
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575372
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644721
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578585
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638867
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578637
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578634
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578650
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578609
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108637948
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602551
(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575381
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577027

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108578612) is (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2OC)c(OC)c1.
What is the InChIKey of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LROOXNYAXYBDSP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22FNO6/c1-32-17-11-12-19(21(14-17)34-3)24(29)22-23(18-9-4-5-10-20(18)33-2)28(26(31)25(22)30)16-8-6-7-15(27)13-16/h4-14,23,29H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 463.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).