(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C27H25NO5 — CID 108583384

IUPAC(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H25NO5/c1-16-4-5-17(2)20(14-16)15-28-24(18-6-10-21(29)11-7-18)23(26(31)27(28)32)25(30)19-8-12-22(33-3)13-9-19/h4-14,24,29-30H,15H2,1-3H3/b25-23+
InChIKeyKTPFEEHGYPUJBH-WJTDDFOZSA-N
MW443.50 g/mol
LogP4.64
Rot. Bonds5

About (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108583384) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108583384
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H25NO5/c1-16-4-5-17(2)20(14-16)15-28-24(18-6-10-21(29)11-7-18)23(26(31)27(28)32)25(30)19-8-12-22(33-3)13-9-19/h4-14,24,29-30H,15H2,1-3H3/b25-23+
InChIKeyKTPFEEHGYPUJBH-WJTDDFOZSA-N
XLogP4.64
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583371
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583362
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583406
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583333
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583395
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583332
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594413
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594411
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2891265
(4Z)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583399
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616825
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689286

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108583384) is (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cc(C)ccc3C)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KTPFEEHGYPUJBH-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO5/c1-16-4-5-17(2)20(14-16)15-28-24(18-6-10-21(29)11-7-18)23(26(31)27(28)32)25(30)19-8-12-22(33-3)13-9-19/h4-14,24,29-30H,15H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).