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

C27H25NO4 — CID 108582047

IUPAC(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-4-18-5-7-20(8-6-18)25(30)23-24(19-9-11-22(29)12-10-19)28(27(32)26(23)31)21-14-16(2)13-17(3)15-21/h5-15,24,29-30H,4H2,1-3H3/b25-23+
InChIKeyZBMQIXDUWWUERV-WJTDDFOZSA-N
MW427.50 g/mol
LogP5.20
Rot. Bonds4

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

(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582047) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582047
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H25NO4/c1-4-18-5-7-20(8-6-18)25(30)23-24(19-9-11-22(29)12-10-19)28(27(32)26(23)31)21-14-16(2)13-17(3)15-21/h5-15,24,29-30H,4H2,1-3H3/b25-23+
InChIKeyZBMQIXDUWWUERV-WJTDDFOZSA-N
XLogP5.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.20
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-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582134
(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-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108707929
(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669647
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676709
(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683123
(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683969
(4E)-1-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638195
(4E,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5442055
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582124
ethyl 3-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669405
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600763

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582047) is (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZBMQIXDUWWUERV-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO4/c1-4-18-5-7-20(8-6-18)25(30)23-24(19-9-11-22(29)12-10-19)28(27(32)26(23)31)21-14-16(2)13-17(3)15-21/h5-15,24,29-30H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.50 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).