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

C27H25NO4 — CID 108578862

IUPAC(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C27H25NO4/c1-4-18-12-14-19(15-13-18)25(29)23-24(21-10-5-6-11-22(21)32-3)28(27(31)26(23)30)20-9-7-8-17(2)16-20/h5-16,24,29H,4H2,1-3H3/b25-23+
InChIKeyVKVRFUOUKDDJQI-WJTDDFOZSA-N
MW427.50 g/mol
LogP5.19
Rot. Bonds5

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

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108578862) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108578862
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C27H25NO4/c1-4-18-12-14-19(15-13-18)25(29)23-24(21-10-5-6-11-22(21)32-3)28(27(31)26(23)30)20-9-7-8-17(2)16-20/h5-16,24,29H,4H2,1-3H3/b25-23+
InChIKeyVKVRFUOUKDDJQI-WJTDDFOZSA-N
XLogP5.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
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)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578609
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578900
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702069
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644718
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578890
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108667394
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578794
(4E)-1-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578989
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 41032632
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625560
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578797

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108578862) is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccccc2OC)cc1.
What is the InChIKey of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is VKVRFUOUKDDJQI-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO4/c1-4-18-12-14-19(15-13-18)25(29)23-24(21-10-5-6-11-22(21)32-3)28(27(31)26(23)30)20-9-7-8-17(2)16-20/h5-16,24,29H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).