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

C27H25NO4 — CID 108582134

IUPAC(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-3-17-5-9-20(10-6-17)25(30)23-24(19-11-15-22(29)16-12-19)28(27(32)26(23)31)21-13-7-18(4-2)8-14-21/h5-16,24,29-30H,3-4H2,1-2H3/b25-23+
InChIKeyUZUICABDCSPETJ-WJTDDFOZSA-N
MW427.50 g/mol
LogP5.14
Rot. Bonds5

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

(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582134) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582134
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-3-17-5-9-20(10-6-17)25(30)23-24(19-11-15-22(29)16-12-19)28(27(32)26(23)31)21-13-7-18(4-2)8-14-21/h5-16,24,29-30H,3-4H2,1-2H3/b25-23+
InChIKeyUZUICABDCSPETJ-WJTDDFOZSA-N
XLogP5.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.14
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-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582047
(4Z)-1-(4-ethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108582139
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638360
(4E)-1-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638942
(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683708
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582124
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597830
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108707929
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575483
4-[(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639457
(4Z,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98335436
(4E)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705684

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582134) is (4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is UZUICABDCSPETJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO4/c1-3-17-5-9-20(10-6-17)25(30)23-24(19-11-15-22(29)16-12-19)28(27(32)26(23)31)21-13-7-18(4-2)8-14-21/h5-16,24,29-30H,3-4H2,1-2H3/b25-23+.
What are the key properties of (4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).