(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C27H24FNO5 — CID 108578634

IUPAC(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C27H24FNO5/c1-3-15-34-20-13-11-17(12-14-20)25(30)23-24(21-9-4-5-10-22(21)33-2)29(27(32)26(23)31)19-8-6-7-18(28)16-19/h4-14,16,24,30H,3,15H2,1-2H3/b25-23+
InChIKeyYPFMKWMZGOJRQA-WJTDDFOZSA-N
MW461.49 g/mol
LogP5.25
Rot. Bonds7

About (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108578634) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108578634
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C27H24FNO5/c1-3-15-34-20-13-11-17(12-14-20)25(30)23-24(21-9-4-5-10-22(21)33-2)29(27(32)26(23)31)19-8-6-7-18(28)16-19/h4-14,16,24,30H,3,15H2,1-2H3/b25-23+
InChIKeyYPFMKWMZGOJRQA-WJTDDFOZSA-N
XLogP5.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701920
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578609
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578637
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667123
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667154
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578650
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667179
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597676
4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579582
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578622
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578612
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614315

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108578634) is (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccccc2OC)cc1.
What is the InChIKey of (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YPFMKWMZGOJRQA-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24FNO5/c1-3-15-34-20-13-11-17(12-14-20)25(30)23-24(21-9-4-5-10-22(21)33-2)29(27(32)26(23)31)19-8-6-7-18(28)16-19/h4-14,16,24,30H,3,15H2,1-2H3/b25-23+.
What are the key properties of (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.49 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).