(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

C27H25NO5 — CID 108597939

IUPAC(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccccc2)cc1
InChIInChI=1S/C27H25NO5/c1-3-33-21-15-13-19(14-16-21)25(29)23-24(18-9-5-4-6-10-18)28(27(31)26(23)30)17-20-11-7-8-12-22(20)32-2/h4-16,24,29H,3,17H2,1-2H3/b25-23+
InChIKeyLYHXAQJUHOQLDG-WJTDDFOZSA-N
MW443.50 g/mol
LogP4.72
Rot. Bonds7

About (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108597939) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
PubChem CID108597939
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccccc2)cc1
InChIInChI=1S/C27H25NO5/c1-3-33-21-15-13-19(14-16-21)25(29)23-24(18-9-5-4-6-10-18)28(27(31)26(23)30)17-20-11-7-8-12-22(20)32-2/h4-16,24,29H,3,17H2,1-2H3/b25-23+
InChIKeyLYHXAQJUHOQLDG-WJTDDFOZSA-N
XLogP4.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.72
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

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693012
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693776
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693021
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715605
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108700703
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108692987
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720255
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693006
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693755
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717337
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599535

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (CID 108597939) is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccccc2)cc1.
What is the InChIKey of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is LYHXAQJUHOQLDG-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO5/c1-3-33-21-15-13-19(14-16-21)25(29)23-24(18-9-5-4-6-10-18)28(27(31)26(23)30)17-20-11-7-8-12-22(20)32-2/h4-16,24,29H,3,17H2,1-2H3/b25-23+.
What are the key properties of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108597939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).