(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H23NO6 — CID 108582852

IUPAC(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3O)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H23NO6/c1-3-33-19-11-7-17(8-12-19)24(30)22-23(16-5-9-18(28)10-6-16)27(26(32)25(22)31)20-14-15(2)4-13-21(20)29/h4-14,23,28-30H,3H2,1-2H3/b24-22+
InChIKeyBMDRHIBNERENBE-ZNTNEXAZSA-N
MW445.47 g/mol
LogP4.43
Rot. Bonds5

About (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582852) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582852
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3O)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H23NO6/c1-3-33-19-11-7-17(8-12-19)24(30)22-23(16-5-9-18(28)10-6-16)27(26(32)25(22)31)20-14-15(2)4-13-21(20)29/h4-14,23,28-30H,3H2,1-2H3/b24-22+
InChIKeyBMDRHIBNERENBE-ZNTNEXAZSA-N
XLogP4.43
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.43
H-Bond Donors ≤ 53
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

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659304
(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638716
(4E)-1-(2,3-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582505
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582398
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione
CID 108704478
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630184
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616816
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108581897
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633662
(4E)-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108582379
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594808
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638717

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582852) is (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3O)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BMDRHIBNERENBE-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23NO6/c1-3-33-19-11-7-17(8-12-19)24(30)22-23(16-5-9-18(28)10-6-16)27(26(32)25(22)31)20-14-15(2)4-13-21(20)29/h4-14,23,28-30H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 445.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).