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

C25H19F2NO6 — CID 108605317

IUPAC(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccc(O)c2)cc1OC
InChIInChI=1S/C25H19F2NO6/c1-33-19-9-6-14(11-20(19)34-2)23(30)21-22(13-4-3-5-16(29)10-13)28(25(32)24(21)31)18-8-7-15(26)12-17(18)27/h3-12,22,29-30H,1-2H3/b23-21+
InChIKeyVCTPICKDBNZXAT-XTQSDGFTSA-N
MW467.42 g/mol
LogP4.31
Rot. Bonds5

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

(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605317) has the molecular formula C25H19F2NO6 and a molecular weight of 467.42 g/mol. Its IUPAC name is (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108605317
Molecular FormulaC25H19F2NO6
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC Name(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccc(O)c2)cc1OC
InChIInChI=1S/C25H19F2NO6/c1-33-19-9-6-14(11-20(19)34-2)23(30)21-22(13-4-3-5-16(29)10-13)28(25(32)24(21)31)18-8-7-15(26)12-17(18)27/h3-12,22,29-30H,1-2H3/b23-21+
InChIKeyVCTPICKDBNZXAT-XTQSDGFTSA-N
XLogP4.31
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
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-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605338
(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605316
(4Z)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655658
(4E)-1-(2,4-difluorophenyl)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108605330
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704738
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639664
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647410
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605364
(4E)-1-(2,4-difluorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584782
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605379
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584786
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605459

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605317) is (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccc(O)c2)cc1OC.
What is the InChIKey of (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VCTPICKDBNZXAT-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19F2NO6/c1-33-19-9-6-14(11-20(19)34-2)23(30)21-22(13-4-3-5-16(29)10-13)28(25(32)24(21)31)18-8-7-15(26)12-17(18)27/h3-12,22,29-30H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 467.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).