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

C25H19F2NO4 — CID 108605316

IUPAC(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccc(O)c2)cc1C
InChIInChI=1S/C25H19F2NO4/c1-13-6-7-16(10-14(13)2)23(30)21-22(15-4-3-5-18(29)11-15)28(25(32)24(21)31)20-9-8-17(26)12-19(20)27/h3-12,22,29-30H,1-2H3/b23-21+
InChIKeyMZFFBPZGKOYEFO-XTQSDGFTSA-N
MW435.43 g/mol
LogP4.91
Rot. Bonds3

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

(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605316) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108605316
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccc(O)c2)cc1C
InChIInChI=1S/C25H19F2NO4/c1-13-6-7-16(10-14(13)2)23(30)21-22(15-4-3-5-18(29)11-15)28(25(32)24(21)31)20-9-8-17(26)12-19(20)27/h3-12,22,29-30H,1-2H3/b23-21+
InChIKeyMZFFBPZGKOYEFO-XTQSDGFTSA-N
XLogP4.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605317
(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639650
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605338
(4E)-1-(2,4-difluorophenyl)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108605330
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639613
(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-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584783
(4E)-1-(2,4-difluorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584782
(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630527
(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-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605446
(4E)-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583074

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605316) is (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccc(O)c2)cc1C.
What is the InChIKey of (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MZFFBPZGKOYEFO-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19F2NO4/c1-13-6-7-16(10-14(13)2)23(30)21-22(15-4-3-5-18(29)11-15)28(25(32)24(21)31)20-9-8-17(26)12-19(20)27/h3-12,22,29-30H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 435.43 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).